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2,3',4,4',5-Pentachlorobiphenyl

HCID 35823
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
31508-00-6
Standard SMILES
Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIKey
IUTPYMGCWINGEY-UHFFFAOYSA-N
Molecular formula
C12H5Cl5
Average molar mass
326.4 g/mol
Monoisotopic mass
323.883389

Overview

2,3',4,4',5-Pentachlorobiphenyl is a dichlorobenzene, a trichlorobenzene and a pentachlorobiphenyl.

Names & identifiers

Preferred name
2,3',4,4',5-Pentachlorobiphenyl
IUPAC
1,2,4-trichloro-5-(3,4-dichlorophenyl)benzene
English name
2,3',4,4',5-Pentachlorobiphenyl
Molecular formula
C12H5Cl5
Molecular weight
326.43

Names & synonyms

31508-00-62,3',4,4',5-PENTACHLOROBIPHENYLPCB 1181,1'-Biphenyl, 2,3',4,4',5-pentachloro-2,3',4,4',5-Pentachloro-1,1'-biphenyl3,4,2',4',5'-PentachlorobiphenylPCB-1181,2,4-trichloro-5-(3,4-dichlorophenyl)benzene2B2AQE8U502,4,5,3',4'-PentachlorobiphenylDTXSID4032116RefChem:53556
Show more names
CB-118BZ-118PBDE-118BZ NO 118PCB NO 118PCBCONGENER118C20011800 PCB No. 118PCB No. 118 in Cyclohexane1,1'-BIPHENYL,2,3',4,4',5-PEN
DTXCID2012116621-375-2PCB118PenCbBiphenyl, 2,3',4,4',5-pentachloro-PCB No. 118CHEMBL137264CDE-99;PCB No 118

Database identifiers

CAS
31508-00-6
PubChem CID
35823
DTXSID
DTXSID4032116

Properties

Computed structural properties

XLogP
7.1
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
17
Formal charge
0
Complexity
259

Experimental & physicochemical properties

PolymersPolychlorinated biphenyl
LogP6.49
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section · 2 items

158.16 Ų [M]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]

162.2 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]

Physicochemical properties

Melting point
107 °C · 107°C
Boiling point
412.3 °C · 412.3°C (rough estimate)
Density
1.522 · 1.5220 (rough estimate)
refractive index
1.62 · 1.6200 (rough estimate)
storage temp.
room temp
solubility
Chloroform (Slightly), Hexanes (Slightly)
form
Solid
color
White to Off-White

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P273, P319, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Hazard Traits - Bioaccumulation; Carcinogenicity; Dermatotoxicity; Developmental Toxicity; Endocrine Toxicity; Environmental Persistence; Environmental tox; Hematotoxicity; Hepatotoxicity and Digestive System Toxicity; Immunotoxicity; Reproductive Toxicity; Respiratory Toxicity

Regulation (EC) No 178/2002 (amended)

Substance: 2,3',4,4',5-pentachlorobiphenyl

Hazard Classes and CategoriesSTOT RE 2 (100%)

Safety & protection

Minimum Risk LevelIntermediate Oral: 0.03 ug/kg/day (L134)

Toxicology

Treatment · 1 item

There are no specific treatments for PCB poisoning, since it is not usually recognized until after substantial chronic exposure. Only preventing further exposure and treating the observed symptoms can be done. Acute inhalation can be treated by administering oxygen. (L4)

Health Effects

Chemistry & industry

Pharmacology

Metabolism/Metabolites · 1 item

PCBs are absorbed via inhalation, oral, and dermal routes of exposure. They are trasported in the blood, often bound to albumin. Due to their lipophilic nature they tend to accumulate in lipid-rich tissues, such as the liver, adipose, and skin. Metabolism of PCBs is very slow and varies based on the degree and position of chlorination. PCBs are metabolized by the microsomal monooxygenase system catalyzed by cytochrome P-450 enzymes to polar metabolites that can undergo conjugation with glutathione and glucuronic acid. The major metabolites are hydroxylated products which are excreted in the bile and faeces. The slow metabolism of PCBs means they tend to accumulate in body tissues. (L4, T6)

Uses & manufacturing

Uses · 1 item

PCBs were used as coolants and lubricants in transformers, capacitors, and other electrical devices (such as fluorescent lights and refridgerators) produced before 1977. PCBs may contaminate the air and water near hazardous waste sites. In addition, PCBs bioaccumulate in the environment and may be found in fish, meat, and dairy products. (L4)

Applications

Uses2,3',4,4',5-Pentachlorobiphenyl is a polychlorinated biphenyl (PCB) found in air, soil, mammals, and marine animals.

Upstream & downstream products

Downstream products

2,4,4'-Trichlorobiphenyl

Suppliers31 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

Related reactions

1 records
New reaction record
HRID 1885512 reaction equation
HRID 1885512As productuspto-grants-1992_09

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
ChEMBL
CHEMBL137264
ChEBI
CHEBI:81520
UNII
2B2AQE8U50
EC Number
621-375-2
Nikkaji
J126.396J
Water Solubility
13.44 ug/L · 13.44ug/L(20 ºC)
Henry's Law Constant
3.1 · 3.1×10-2 mol/(m3Pa) at 25℃, Li et al. (2003)
Toxicology and Carcinogenesis
Toxicology and Carcinogenesis Studies of TEF evaluation (PCB 118) (CASRN 31508-00-6) in Harlan Sprague-Dawley Rats (Gavage Studies)
FDA UNII
2 B2AQE8U50 · 2B2AQE8U50
EPA Substance Registry System
2 · 2,3',4,4',5-Pentachlorobiphenyl (31508-00-6)
Symbol(GHS)
8 · GHS08,GHS09
Signal word
Warning
Hazard statements
410 · H410-H373
Precautionary statements
260 · P260-P314-P501-P273-P391-P501
Hazard Codes
N,Xn
Risk Statements
33 · 33-50/53
Safety Statements
35 · 35-60-61
RIDADR
3432 · UN 3432 9/PG 2
RTECS
1350000 · TQ1350000
· 1 item

The most common health effects of PCBs are skin conditions such as chloracne and rashes. Chronic PCB exposure has also been shown to cause liver, stomach and kidney, damage, jaundice, edema, anemia, changes in the immune system, behavioral alterations, and impaired reproduction. (L4)

Exposure RoutesOral (L4) ; inhalation (L4) ; dermal (L4)
Toxicity Summary · 1 item

The mechanism of action varies with the specific PCB. Dioxin-like PCBs bind to the aryl hydrocarbon receptor, which disrupts cell function by altering the transcription of genes, mainly be inducing the expression of hepatic Phase I and Phase II enzymes, especially of the cytochrome P450 family. Most of the toxic effects of PCBs are believed to be results of Ah receptor binding. Other PBCs are believed to interfere with calcium channels and/or change brain dopamine levels. PCBs can also cause endocrine disurption by altering the production of thyroid hormones and binding to estrogen receptors, which can stimulate the growth of certain cancer cells and produce other estrogenic effects, such as reproductive dysfunction. They will bioaccumulate by binding to receptor proteins such as uteroglobin. (A3, A4, A30, A66)

Signs and SymptomsChronic PCB exposure results in symptoms such as abdominal pain, nausea, vomiting, diarrhea, headache, dizziness, depression, nervousness, dermal and ocular lesions, fatigue, irregular menstrual cycles and a lowered immune response. (A3)
Carcinogen Classification · 6 items

TEF evaluation (PCB 118)

TR-559: Toxicology and Carcinogenesis Studies of TEF evaluation (PCB 118) (CASRN 31508-00-6) in Harlan Sprague-Dawley Rats (Gavage Studies) (2010 )

02/25/09

Clear Evidence

Under the conditions of this 2-year gavage study, there was clear evidence of carcinogenic activity of PCB 118 in female Harlan Sprague-Dawley rats based on increased incidences of neoplasms of the liver (cholangiocarcinoma, hepatocholangioma, and hepatocellular adenoma) and cystic keratinizing epithelioma of the lung. Occurrences of carcinoma in the uterus were considered to be related to the administration of PCB 118. Occurrences of squamous cell carcinoma of the uterus and acinar neoplasms of the pancreas may have been related to administration of PCB 118.

1, carcinogenic to humans. (L135)

Toxicity DataLD50: 1010 mg/kg (Oral, Rat) (T14) LD50: 880 mg/kg (Intraperitoneal, Mouse) (T14)
RAIS Toxicity Values · 6 items

0.00114

WHO/TEF

0.00133333333333333

WHO/TEF

2.33333333333333e-05

WHO/TEF

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 items

1.20e-01

4.90e-01

2.50e-03

1.10e-02

4.00e-03

5.00e+02

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 items

4.10e+00

4.90e+01

2.50e-01

1.10e+00

4.00e-01

5.00e+02

Safety data

rtecs
TQ1350000
ridadr
UN 3432 9/PG 2
risk_code
33-50/53
Signal word
Warning
Symbol(GHS)
GHS08,GHS09
hazard_code
N,Xn
safety_code
35-60-61
Hazard statements
H410-H373
Precautionary statements
P260-P314-P501-P273-P391-P501
艾吉析科技(上海)有限公司
17717235263 · [email protected]
江苏智芯廷科技有限公司18221391031 · [email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
上海毕楷科技有限公司18516304666 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
广东顺奥化学试剂有限公司19928586137 · [email protected]
天津阿尔塔科技有限公司022-65378550-8551 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Shaanxi Dideu New Materials Co. Ltd18192503167 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
Aladdin Scientific[email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
青岛腾龙微波科技有限公司0532-83818797 17669478191 · [email protected]
上海安谱实验科技股份有限公司18502138905 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
广州奥司汀生物技术有限公司15918640830 13268843209 · [email protected]

Additional notes

DefinitionChEBI: 2,3',4,4',5-Pentachlorobiphenyl is a trichlorobenzene, a dichlorobenzene and a pentachlorobiphenyl.