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3,7-ジニトロフルオランテン

3,7-Dinitrofluoranthene

HCID 60018
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
105735-71-5
標準SMILES
O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13
InChIKey
WAAHHGKGQYVTNS-UHFFFAOYSA-N
分子式
C16H8N2O4
平均分子量
292.24 g/mol
単同位体質量
292.04840674

概要

3,7-Dinitrofluoranthene can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).

名称と識別子

優先名称
3,7-Dinitrofluoranthene
IUPAC
3,7-dinitrofluoranthene
現地名
3,7-ジニトロフルオランテン
英語名
3,7-Dinitrofluoranthene
分子式
C16H8N2O4
分子量
292.25

名称と別名

3,7-Dinitrofluoranthene105735-71-5FLUORANTHENE, 3,7-DINITRO-14IF3GWN26DTXSID20147305RefChem:487745DTXCID1069796Fluoranthene, 3,7-dinitroHSDB 7089CCRIS 2056UNII-14IF3GWN26CHEMBL353649
名称をさらに表示
3,7-ジニトロフルオランテン[[[3,7-ジニトロフルオランテン3,7‐ジニトロフルオランテン3,7-ジニトロフルオラテン3,7-dinitrofluoroanthene
CHEBI:82323DINITROFLUORANTHENE, 3,7-3,7-DINITROFLUORANTHENE [HSDB]3,7-DINITROFLUORANTHENE [IARC]C19234Q27155875

データベース識別子

CAS
105735-71-5
PubChem CID
60018
DTXSID
DTXSID20147305
ChEMBL
CHEMBL353649
ChEBI
CHEBI:82323
UNII
14IF3GWN26
Nikkaji
J388.007I

物性

構造計算による物性

XLogP
4.2
極性表面積
91.6 Ų
水素結合供与体数
0
水素結合受容体数
4
回転可能結合数
0
重原子数
22
形式電荷
0
複雑度
486

実験および物理化学的性質

Chemical ClassesCarcinogens
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
LogPlog Kow = 4.44
Color/Form · 2 件

Yellow needles

Pale yellow crystals from 50 percent aq acetone

SolubilityPractically insol in water.
DecompositionWhen heated to decomposition it emits toxic fumes of /nitric oxides/.
Melting Point203-204 °C
Physical DescriptionPale yellow to yellow solid; [HSDB]

物理化学的性質

融点
203 · 203-204 °C
沸点
-463.15 °C · -463.15°C (rough estimate)
比重(密度)
0 · 0.0000 (rough estimate)
屈折率
1.58 · 1.5800 (estimate)
Henry's Law Constant

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 3 件

Warning

H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Carcinogenicity

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazards SummaryEvidence of carcinogenicity and mutagenicity in experimental animals; Emergency treatment: Polynuclear aromatic hydrocarbons; PAHs may cause photosensitivity and may cause cancer after chronic exposure; [HSDB] See 1-Nitropyrene
Hazard Classes and Categories · 2 件

Germ cell mutagenicity - Category 2

Carcinogens

Shipment Methods and Regulations · 2 件

PRECAUTIONS FOR "CARCINOGENS": Procurement ... of unduly large amt ... should be avoided. To avoid spilling, carcinogens should be transported in securely sealed glass bottles or ampoules, which should themselves be placed inside strong screw-cap or snap-top container that will not open when dropped & will resist attack from the carcinogen. Both bottle & the outside container should be appropriately labelled. ... National post offices, railway companies, road haulage companies & airlines have regulations governing transport of hazardous materials. These authorities should be consulted before ... material is shipped. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": When no regulations exist, the following procedure must be adopted. The carcinogen should be enclosed in a securely sealed, watertight container (primary container), which should be enclosed in a second, unbreakable, leakproof container that will withstand chem attack from the carcinogen (secondary container). The space between primary & secondary container should be filled with absorbent material, which would withstand chem attack from the carcinogen & is sufficient to absorb the entire contents of the primary container in the event of breakage or leakage. Each secondary container should then be enclosed in a strong outer box. The space between the secondary container & the outer box should be filled with an appropriate quantity of shock-absorbent material. Sender should use fastest & most secure form of transport & notify recipient of its departure. If parcel is not received when expected, carrier should be informed so that immediate effort can be made to find it. Traffic schedules should be consulted to avoid ... arrival on weekend or holiday ... /Chemical Carcinogens/

化学と産業

用途と製造

UsesUsed as a research chemical; Present in low levels in diesel emissions, kerosene heaters, and other sources of combustion; [IARC]
Methods of ManufacturingNot produced in commercial quantities.

サプライヤー1 社

HONEST JOY HOLDINGS LIMITED[email protected]

関連反応

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化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
4.9 · 4.9×104 mol/(m3Pa) at 25℃, HSDB (2015)

安全と保護具

Storage Conditions · 1 件

PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Cleanup Methods · 1 件

PRECAUTIONS FOR "CARCINOGENS": A high-efficiency particulate arrestor (HEPA) or charcoal filters can be used to minimize amt of carcinogen in exhausted air ventilated safety cabinets, lab hoods, glove boxes or animal rooms ... Filter housing that is designed so that used filters can be transferred into plastic bag without contaminating maintenance staff is avail commercially. Filters should be placed in plastic bags immediately after removal ... The plastic bag should be sealed immediately ... The sealed bag should be labelled properly ... Waste liquids ... should be placed or collected in proper containers for disposal. The lid should be secured & the bottles properly labelled. Once filled, bottles should be placed in plastic bag, so that outer surface ... is not contaminated ... The plastic bag should also be sealed & labelled. ... Broken glassware ... should be decontaminated by solvent extraction, by chemical destruction, or in specially designed incinerators. /Chemical Carcinogens/

Disposal Methods · 5 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

PRECAUTIONS FOR "CARCINOGENS": There is no universal method of disposal that has been proved satisfactory for all carcinogenic compounds & specific methods of chem destruction ... published have not been tested on all kinds of carcinogen-containing waste. ... summary of avail methods & recommendations ... /given/ must be treated as guide only. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": ... Incineration may be only feasible method for disposal of contaminated laboratory waste from biological expt. However, not all incinerators are suitable for this purpose. The most efficient type ... is probably the gas-fired type, in which a first-stage combustion with a less than stoichiometric air:fuel ratio is followed by a second stage with excess air. Some ... are designed to accept ... aqueous & organic-solvent solutions, otherwise it is necessary ... to absorb soln onto suitable combustible material, such as sawdust. Alternatively, chem destruction may be used, esp when small quantities ... are to be destroyed in laboratory. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": HEPA (high-efficiency particulate arrestor) filters ... can be disposed of by incineration. For spent charcoal filters, the adsorbed material can be stripped off at high temp & carcinogenic wastes generated by this treatment conducted to & burned in an incinerator. ... LIQUID WASTE: ... Disposal should be carried out by incineration at temp that ... ensure complete combustion. SOLID WASTE: Carcasses of lab animals, cage litter & misc solid wastes ... should be disposed of by incineration at temp high enough to ensure destruction of chem carcinogens or their metabolites. /Chemical Carcinogens/

For more Disposal Methods (Complete) data for 3,7-DINITROFLUORANTHENE (6 total), please visit the HSDB record page.

Preventive Measures · 5 件

PRECAUTIONS FOR "CARCINOGENS": Smoking, drinking, eating, storage of food or of food & beverage containers or utensils, & the application of cosmetics should be prohibited in any laboratory. All personnel should remove gloves, if worn, after completion of procedures in which carcinogens have been used. They should ... wash ... hands, preferably using dispensers of liq detergent, & rinse ... thoroughly. Consideration should be given to appropriate methods for cleaning the skin, depending on nature of the contaminant. No standard procedure can be recommended, but the use of organic solvents should be avoided. Safety pipettes should be used for all pipetting. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": In animal laboratory, personnel should remove their outdoor clothes & wear protective suits (preferably disposable, one-piece & close-fitting at ankles & wrists), gloves, hair covering & overshoes. ... Clothing should be changed daily but ... discarded immediately if obvious contamination occurs ... /also,/ workers should shower immediately. In chemical laboratory, gloves & gowns should always be worn ... however, gloves should not be assumed to provide full protection. Carefully fitted masks or respirators may be necessary when working with particulates or gases, & disposable plastic aprons might provide addnl protection. If gowns are of distinctive color, this is a reminder that they should not be worn outside of lab. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": ... Operations connected with synth & purification ... should be carried out under well-ventilated hood. Analytical procedures ... should be carried out with care & vapors evolved during ... procedures should be removed. ... Expert advice should be obtained before existing fume cupboards are used ... & when new fume cupboards are installed. It is desirable that there be means for decreasing the rate of air extraction, so that carcinogenic powders can be handled without ... powder being blown around the hood. Glove boxes should be kept under negative air pressure. Air changes should be adequate, so that concn of vapors of volatile carcinogens will not occur. /Chemical Carcinogens/

PRECAUTIONS FOR "CARCINOGENS": Vertical laminar-flow biological safety cabinets may be used for containment of in vitro procedures ... provided that the exhaust air flow is sufficient to provide an inward air flow at the face opening of the cabinet, & contaminated air plenums that are under positive pressure are leak-tight. Horizontal laminar-flow hoods or safety cabinets, where filtered air is blown across the working area towards the operator, should never be used ... Each cabinet or fume cupboard to be used ... should be tested before work is begun (eg, with fume bomb) & label fixed to it, giving date of test & avg air-flow measured. This test should be repeated periodically & after any structural changes. /Chemical Carcinogens/

For more Preventive Measures (Complete) data for 3,7-DINITROFLUORANTHENE (9 total), please visit the HSDB record page.

Personal Protective Equipment (PPE) · 1 件

PRECAUTIONS FOR "CARCINOGENS": ... Dispensers of liq detergent /should be available./ ... Safety pipettes should be used for all pipetting. ... In animal laboratory, personnel should ... wear protective suits (preferably disposable, one-piece & close-fitting at ankles & wrists), gloves, hair covering & overshoes. ... In chemical laboratory, gloves & gowns should always be worn ... however, gloves should not be assumed to provide full protection. Carefully fitted masks or respirators may be necessary when working with particulates or gases, & disposable plastic aprons might provide addnl protection. ... Gowns ... /should be/ of distinctive color, this is a reminder that they are not to be worn outside the laboratory. /Chemical Carcinogens/

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 6,200(SRC), determined from a log Kow of 4.44(2) and a regression-derived equation(3), indicates that 3,7-dinitrofluoranthene is expected to be immobile in soil(SRC). Volatilization of 3,7-dinitrofluoranthene from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.0X10-10 atm-cu m/mole(SRC), using a fragment constant estimation method(4). 3,7-Dinitrofluoranthene is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 9.1X10-10 mm Hg(SRC), determined from a fragment constant method(5). Biodegradation data were not identified(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 6,200(SRC), determined from a log Kow of 4.44(2) and a regression-derived equation(3), indicates that 3,7-dinitrofluoranthene is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.0X10-10 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 520(SRC), from its log Kow(2) and a regression-derived equation(6), suggests the potential for bioconcentration in aquatic organisms is high(SRC). Biodegradation data were not identified(SRC). 3,7-Dinitrofluoranthene is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(7). 3,7-Dinitrofluoranthene was stable to decomposition after UV irradiation (312 nm) for 6 hr(8).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 3,7-dinitrofluoranthene, which has an estimated vapor pressure of 9.1X10-10 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase 3,7-dinitrofluoranthene may be removed from the air by wet and dry deposition(SRC).

Adverse EffectsIARC Carcinogen - Class 3: Chemicals are not classifiable by the International Agency for Research on Cancer.
Medical Surveillance · 1 件

PRECAUTIONS FOR "CARCINOGENS": Whenever medical surveillance is indicated, in particular when exposure to a carcinogen has occurred, ad hoc decisions should be taken concerning ... /cytogenetic and/or other/ tests that might become useful or mandatory. /Chemical Carcinogens/

Soil Adsorption/Mobility · 1 件

The Koc of 3,7-dinitrofluoranthene is estimated as 6,200(SRC), using a log Kow of 4.44(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3,7-dinitrofluoranthene is expected to be immobile in soil.

Natural Pollution Sources3,7-Dinitrofluoranthene is not known to occur as a natural product(1).
Atmospheric Concentrations · 2 件

URBAN/SUBURBAN: Airborne particulate samples from downtown Santiago, Chile were collected once a month from August 1988 to July 1989. A total of 3.90 g of particulate was collected and analyzed. 3,7-dinitrofluoranthene was detected and was quantitatively calculated to be 0.006 ng/ cu m of air(1).

SOURCE DOMINATED: 3,7-Dinitrofluoranthene was measured at a concentration of 0.028 mg/kg in particulates emitted from a diesel engine(1). 3,7-Dinitrofluoranthene has been detected in particulate emissions form a kerosene heater at a concentration of 0.14 mg/kg of particulate(2). In Sapporo, Hokkaido, Japan in 1989, 3,7-dinitrofluoranthene was detected in airborne particulate at a concentration of 0.01 mg/kg of particulate(1).

Artificial Pollution Sources · 1 件

3,7-Dinitrofluoanthene is generated during certain combustion processes and its use in laboratory applications(1) may result in its release to the environment through various waste streams(SRC). 3,7-Dinitrofluoranthene has not been produced in commercial quantities(1). Nitrofluoranthenes can be produced from fluoranthene, which is found in fossil fuels, during combustion processes and through atmospheric reactions with nitrogen oxides(2). Sources of nitro polycyclic aromatic hydrocarbons include diesel emissions, combustion emissions for kerosene heaters, gas fuel, liquified petroleum, airborne particules, coal fly ash and food(2).

Carcinogen Classification · 5 件

3,7-Dinitrofluoranthene

Group 2B: Possibly carcinogenic to humans

Volume 46: (1989) Diesel and Gasoline Engine Exhausts and Some Nitroarenes

2014

2012

Environmental Bioconcentration · 1 件

An estimated BCF of 520 was calculated for 3,7-dinitrofluoranthene(SRC), using a log Kow of 4.44(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is high(SRC). However, bioconcentration studies on compounds which are structurally similar (polycyclic aromatic hydrocarbons) suggest that bioconcentration may be lower than that indicated by the regression-derived equations due to the ability of aquatic organisms to readily metabolize polycyclic aromatic hydrocarbons(4).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for 3,7-dinitrofluoranthene is estimated as 2.0X10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 3,7-dinitrofluoranthene is expected to be essentially nonvolatile. 3,7-Dinitrofluoranthene is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 9.1X10-10 mm Hg(SRC), determined from a fragment constant method(3).

Non-Human Toxicity Excerpts · 5 件

/LABORATORY ANIMALS: Chronic Exposure or Carcinogenicity/ /NitroPAHs including/ ... 3,7-Dinitrofluoranthene (... 3,7-DNF) ... were tested for pulmonary carcinogenicity by intrapulmonary implantation of the compounds into rat lung. These chemicals were given in various doses as suspensions in beeswax-trycaprylin and the animals were observed for 100 weeks. The control group received no drugs. The incidences of lung tumors were ... 12/22 (54.5%) in rats treated with 200 micrograms of 3,7-DNF... respectively. No lung tumors were found in control rats. Histologically, most of the tumors ... were squamous cell carcinomas.

/LABORATORY ANIMALS: Chronic Exposure or Carcinogenicity/ Two dinitrofluoranthenes (DNFs) were ... tested for tumorigenicity in F344/DuCrj male rats. Rats were inoculated s.c. with 0.05 mg 3,7- or 3,9-DNF twice a week for 10 weeks. All 21 rats given 3,7-DNF and 10 of 11 rats (91%) given 3,9-DNF developed tumors at the injection site by 48 weeks after the first injection. Twenty of the 21 tumors induced by 3,7-DNF... were classified as malignant fibrous histiocytoma, but one tumor ... showed typical features of rhabdomyosarcoma. The first tumors in 3,9-DNF-treated rats appeared on day 88 (on day average 117), 10 weeks earlier than in 3,7-DNF-treated ones (on day average 186).

/GENOTOXICITY/ A highly sensitive umu test system for the detection of genotoxic activities of a variety of mutagenic nitroarenes has been developed using a new tester strain, Salmonella typhimurium NM3009 /which measures/ the cellular beta-galactosidase activity produced by fusion gene. ...The sensitivity of the strain NM3009 was compared with those of the parent TA1535/pSK1002 strain, the NR-overexpressing strain NM1011, the NR-deficient strain NM1000, the O-AT-overexpression strain NM2009, and the O-AT-defective strain NM2000. The newly developed NM3009 strain had about 13-fold and 3-fold higher activities for N-AT and NR, respectively, than the original S. typhimurium TA1535/pSK1002 strain. Among six strains tested, NM3009 showed the highest sensitivity toward such chemicals as ... 3,7-dinitrofluoranthene ... .

/GENOTOXICITY/ 3,7-Dinitrofluoranthene did not induce mutations to 6-thioguanine resistance in Chinese hamster V79 cells. In a Chinese hamster cell line (CHL), 3,7-dinitrofluoranthene induced chromosomal aberrations in the absence, but not in the presence, of rat-liver S9 mix.

For more Non-Human Toxicity Excerpts (Complete) data for 3,7-DINITROFLUORANTHENE (7 total), please visit the HSDB record page.

Evidence for Carcinogenicity · 1 件

Evaluation: There is inadequate evidence in humans for the carcinogenicity of 3,7- and 3,9-dinitrofluoranthenes. There is sufficient evidence in experimental animals for the carcinogenicity of 3,7 and 3,9-dinitrofluoranthenes. Overall evaluation: 3,7 and 3,9-Dinitrofluoranthenes are possibly carcinogenic to humans (Group 2B).

安全データ

有毒物質データの
105735-71-5(Hazardous Substances Data)