HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program:[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

Anisindione

HCID 2197
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
117-37-3
Standard SMILES
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey
XRCFXMGQEVUZFC-UHFFFAOYSA-N
Molecular formula
C16H12O3
Average molar mass
252.26 g/mol
Monoisotopic mass
252.07864424

Overview

Anisindione can cause developmental toxicity according to state or federal government labeling requirements.

Names & identifiers

Preferred name
Anisindione
IUPAC
2-(4-methoxyphenyl)indene-1,3-dione
English name
2-P-ANISYL-1,3-INDANDIONE
Molecular formula
C16H12O3
Molecular weight
252.26

Names & synonyms

anisindione117-37-3Miradon2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dioneAnisin indandioneUnidone2-p-Anisyl-1,3-indandioneAnisindionaAnisindionum2-(4-Methoxyphenyl)indan-1,3-dione2-(4-methoxyphenyl)indene-1,3-dione1H-Indene-1,3(2H)-dione, 2-(4-methoxyphenyl)-
Show more names
dioneandionspe2792unidioneHSDB 3205Andindione
2-(p-Methoxyphenyl)indane-1,3-dione2-para-Anisyl-1,3-indandione2-(p-Methoxyphenyl)-1,3-indandioneSPE 2792DTXSID3022611S747T1ERAJNSC-7596291,3-Indandione, 2-(p-methoxyphenyl)-

Database identifiers

CAS
117-37-3
PubChem CID
2197
DTXSID
DTXSID3022611
ChEMBL
CHEMBL712
ChEBI
CHEBI:133809
UNII
S747T1ERAJ

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
43.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
19
Formal charge
0
Complexity
344

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15
LogP · 3 items

log Kow = 2.88

2.6

2.88

OdorODORLESS OR HAS SLIGHTLY SWEET ODOR
Color/Form · 2 items

Pale yellow crystals from acetic acid or ethanol

FINE WHITE TO CREAM-WHITE CRYSTALLINE POWDER

Solubility · 2 items

SLIGHTLY SOL IN ETHER, METHANOL, HYDROCHLORIC ACID; PRACTICALLY INSOL IN WATER, SOL IN METHYLENE CHLORIDE

1.28e-02 g/L

Human Drugs · 2 items

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Melting Point · 3 items

155-156

156-157 °C

156.5 °C

Physical DescriptionSolid
Stability/Shelf LifeSTABLE IN LIGHT & AIR

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

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationHazard Traits - Developmental Toxicity
FDA Requirements · 1 item

The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl anisindione, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety & protection

Storage ConditionsAnisindione tablets should be stored in tight containers at a temperature of less than 40 °Celsius, preferably between 15 to 30 °Celsius.
Disposal Methods · 1 item

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.

Toxicology

Chemistry & industry

Pharmacology

Protein BindingNot Known
Pharmacodynamics · 1 item

Anisindione is a synthetic anticoagulant and an indanedione derivative. It is prescribed only if you cannot take coumarin-type anticoagulants such as coumadin as anisindione is a powerful drug with serious potential side effects. Anticoagulants decrease the clotting ability of the blood and therefore help to prevent harmful clots from forming in the blood vessels. These medicines are sometimes called blood thinners, although they do not actually thin the blood. They also will not dissolve clots that already have formed, but they may prevent the clots from becoming larger and causing more serious problems.

Mechanism of Action · 4 items

Like phenindione, to which it is related chemically, anisindione exercises its therapeutic action by reducing the prothrombin activity of the blood. By inhibiting the vitamin K–mediated gamma-carboxylation of precursor proteins, the formation of active procoagulation factors II, VII, IX, and X, as well as the anticoagulant proteins C and S is prevented. Anisindione has no direct thrombolytic effect and does not reverse ischemic tissue damage, although it may limit extension of existing thrombi and prevent secondary thromboembolic complications.

Oral anticoagulants have no direct effect on circulating clotting factors. Instead they block hepatic formation of factors II, VII, IX, and X by competitively inhibiting action of vitamin K. Synthesis of these factors is dependent upon sufficient supply of vitamin.

The oral anticoagulants block the regeneration of reduced vitamin K and thereby induce a state of functional vitamin K deficiency. The mechanism of the inhibition of reductase(s) by the coumarin drugs is not known. There exist reductases that are less sensitive to these drugs but that act only at relatively high concentrations of oxidized vitamin K; this property may explain the observation that administration of sufficient vitamin K can counteract even large doses of oral anticoagulants. /Oral Anticoagulants/

Both 4-hydroxycoumarin derivatives and indandiones (also known as oral anticoagulants) are antagonists of vitamin K. Their use as rodenticides is based on the inhibition of the vitamin K-dependent step in the synthesis of a number of blood coagulation factors. The vitamin K-dependent proteins ...in the coagulation cascade... are the procoagulant factors II (prothrombin), VII (proconvertin), IX (Christmas factor) and X (Stuart-Prower factor), and the coagulation-inhibiting proteins C and S. All these proteins are synthesized in the liver. Before they are released into the circulation the various precursor proteins undergo substantial (intracellular) post-translational modification. Vitamin K functions as a co-enzyme in one of these modifications, namely the carboxylation at well-defined positions of 10-12 glutamate residues into gamma-carboxyglutamate (Gla). The presence of these Gla residues is essential for the procoagulant activity of the various coagulations factors. Vitamin K hydroquinone (KH2) is the active co-enzyme, and its oxidation to vitamin K 2,3-epoxide (KO) provides the energy required for the carboxylation reaction. The epoxide is than recycled in two reduction steps mediated by the enzyme KO reductase... . The latter enzyme is the target enzyme for coumarin anticoagulants. Their blocking of the KO reductase leads to a rapid exhaustion of the supply of KH2, and thus to an effective prevention of the formation of Gla residues. This leads to an accumulation of non-carboxylated coagulation factor precursors in the liver. In some cases these precursors are processed further without being carboxylated, and (depending on the species) may appear in the circulation. At that stage the under-carboxylated proteins are designated as descarboxy coagulation factors. Normal coagulation factors circulate in the form of zymogens, which can only participate in the coagulation cascade after being activated by limited proteolytic degradation. Descarboxy coagulation factors have no procoagulant activity (i.e. they cannot be activated) and neither they can be converted into the active zymogens by vitamin K action. Whereas in anticoagulated humans high levels of circulating descarboxy coagulation factors are detectable, these levels are negligible in warfarin-treated rats and mice. /Anticoagulant rodenticides/

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
EC Number
204-186-6
Nikkaji
J36.826A

Physicochemical properties

Melting point
156 · 156-157°
Boiling point
355.44 °C · 355.44°C (rough estimate)
Density
1.1824 · 1.1824 (rough estimate)
refractive index
1.56 · 1.5600 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Chloroform (Slightly)
form
Solid
pka
4.13 · pKa 4.13(H2O t=25.0±0.1 I=0.1(NaCl)) (Uncertain)
color
White to Off-White
InChI
InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
InChIKey
XRCFXMGQEVUZFC-UHFFFAOYSA-N
SMILES
C1(=O)C2=C(C=CC=C2)C(=O)C1C1=CC=C(OC)C=C1
EWG's Food Scores
1 · 1
FDA UNII
747 T1ERAJ · S747T1ERAJ
Proposition 65 List
Anisindione
EPA Substance Registry System
Anisindione (117-37-3)
Symbol(GHS)
7 · GHS07,GHS08
Signal word
Warning
Hazard statements
302 · H302-H351
Precautionary statements
264 · P264-P270-P308+P313-P301+P312+P330-P501
RIDADR
2811 · 2811
HazardClass
6.1 · 6.1(b)
PackingGroup
III
Hazardous Substances Data
117 · 117-37-3(Hazardous Substances Data)
Toxicity
50 · mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 28, Pg. 1591, 1985.
Interactions · 5 items

Corticotropin and adrenocorticosteroids...reported to cause severe hemorrhage when given with oral anticoagulants...this is rather puzzling, since thrombotic episodes are stated to occur more frequently in pt on steroid therapy, and oral anticoagulants...advised in prophylaxis of such complications. /oral anticoagulants/

Large doses of salicylates have often been assoc with bleeding problems, especially in pt receiving oral anticoagulants. This may be due to direct gastric irritation, suppression of platelet function, or true hypoprothrombinemic effect. ...latter would be antagonized by vitamin K. /oral anticoagulants/

Antimicrobials and other agents that alter intestinal microflora may enhance anti-vitamin K effect of oral anticoagulants, but this is usually not seen unless there is dietary deficiency of vitamin k. /oral anticoagulants/

Thiazide diuretics and ethacrynic acid may enhance effects of oral anticoagulants. /oral anticoagulants/

For more Interactions (Complete) data for ANISINDIONE (21 total), please visit the HSDB record page.

Human Toxicity Excerpts · 2 items

/HUMAN EXPOSURE STUDIES/ Untoward effects incl hemorrhagic diathesis resulting from overdose and Dermatitis.

/HUMAN EXPOSURE STUDIES/ Bleeding is the major toxicity of oral anticoagulant drugs. ... Especially serious episodes involve sites where irreversible damage may result from compression of vital structures (e.g., intracranial, pericardial, nerve sheath, or spinal cord) or from massive internal blood loss that may not be diagnosed rapidly (e.g., gastrointestinal, intraperitoneal, retroperitoneal). /ORAL ANTICOAGULANTS/

Populations at Special RiskSRP: Persons with bleeding disorders or who are taking anticoagulants should be protected from exposure.
Antidote and Emergency Treatment · 1 item

Vitamin K1 is a specific antidote for anticoagulants, such as anisindione, which reduce prothrombin activity in the blood. Vitamin K1 may be administered orally or by injection, if the patient is not bleeding or if bleeding is slight. A few hours after the administration of vitamin K1 preparations, such as phytonadione, prothrombin activity increases and clotting time decreases. In the presents of more active hemorrhage, however, transfusions of whole blood or plamsa are required until the desired level of prothrombin activity is achieved. Treatment with vitamin K1 is the only adjunctive in such cases.

Regulatory information

FDA Requirements · 1 item

The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl anisindione, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

Safety data

ridadr
2811
Toxicity
mouse,LD50,intraperitoneal,200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 28, Pg. 1591, 1985.
Signal word
Warning
Symbol(GHS)
GHS07,GHS08
hazard_class
6.1(b)
packing_group
III
Hazard statements
H302-H351
Precautionary statements
P264-P270-P308+P313-P301+P312+P330-P501
Hazardous Substances Data
117-37-3(Hazardous Substances Data)
Biological Half-Life · 2 items

Not Known

...PLASMA HALF-LIFE, 3-5 DAYS...

Absorption, Distribution and ExcretionAccumulation does not occur with repeated dosing.
Cellular LocationsMembrane

Uses & manufacturing

UsesMEDICATION
Methods of Manufacturing · 2 items

PREPD FROM ANISALDEHYDE AND PHTHALIDE IN SODIUM ALCOHOLATE ... ALTERNATE METHOD FROM 1-P-METHOXYBENZALPHTHALIDE AND SODIUM METHOXIDE.

3-(P-METHOXYBENZYLIDENE)PHTHALIDE IS CAUSED TO UNDERGO REARRANGEMENT UNDER INFLUENCE OF SODIUM METHOXIDE. US PATENT 2,899,359.

Formulations/PreparationsANISINDIONE IS AVAILABLE FOR ORAL USE IN 50-MG TABLETS.
Applications · 3 items

Usesradiopaque agent

UsesAnisindione is a synthetic anticoagulant that prevents the formation of active procoagulation factors and proteins in the liver.

General DescriptionAnisindione, 2-(p-methoxyphenyl)-1,3-indandione, 2-(p-anisyl)-1,3-indandione (Miradon), is ap-methoxy congener of phenindione. It is a white, crystallinepowder, slightly soluble in water, tasteless, and absorbedwell after oral administration.In instances when the urine may be alkaline, an orangecolor may be detected. This is caused by metabolic productsof anisindione and is not hematuria.

Upstream & downstream products

Upstream raw materials

p-AnisaldehydeSodium ethoxidePhthalide1,3-Indandione, 2-diazo-Benzenepropanenitrile, α-(4-methoxyphenyl)-β-oxo-2-Butanone, 1-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylene]phthalideEthyl benzoateMethyl benzoateEthanol4-Methoxyphenylacetic acidAnisole4-Methoxybenzyl cyanideDimethyl phthalatePhthalic anhydride

Suppliers48 total

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
梯希爱(上海)化工贸易有限公司021-61109150 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
ChemeGen 中国18818260767 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Chongqing jooe co., ltd+86-15223382610 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
艾吉析科技(上海)有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
风咏生物(AbMole)021-10000000 13000000000 · [email protected]
上海珞珐生化科技有限公司021-51111890 15317326293 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Target molecule Corp.857-239-0968 · [email protected]
天津凯利奇生物科技有限公司15076683720 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
Musechem+1-800-259-7612 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
上海腾骞生物科技有限公司021-50895067 18616507272;13681616114;15020344067 · [email protected]
聿锦(天津)科技有限公司13370351217 kungfu1217@1 · [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]
江西元兴生物医药科技有限公司13642377995 · [email protected]
河南奥创化工有限公司+86-0371-63689365 +8618638391208 · [email protected]
Wuhan Topule Biopharmaceutical Co., Ltd+86-18327326525 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [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]
上海皓元医药股份有限公司021-58950125 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海安毕达生物科技有限公司021-61629020 18201956406 · [email protected]
北京索莱宝科技有限公司17801761073 18101056239 · [email protected]
河南威梯希化工科技有限公司0371-55135753 18003832934 · [email protected]

Additional notes

DefinitionChEBI: A cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position.