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Substance Name: Coumarin [NF]
RN: 91-64-5
UNII: A4VZ22K1WT
InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Note
- Effective in reducing edema following crush & thermal injury; Coumarin itself occurs in the Tonka bean.
Molecular Formula
- C9-H6-O2
Molecular Weight
- 146.144
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Classification Codes
Classification Codes
- Anticoagulants
- Antiviral (COVID-19)
- Drug / Therapeutic Agent
- Hematologic Agents
- Human Data
- Mutation Data
- Natural Product
- Reproductive Effect
- Tumor Data
Superlist Classification Code
- Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms
Name of Substance
- 2H-1-Benzopyran-2-one
- Coumarin
- Coumarin [NF]
- Tonka bean camphor
Synonyms
- 1,2-Benzopyrone
- 2-Oxo-1,2-benzopyran
- 2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone
- 2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone
- 2H-1-Benzopyran, 2-oxo-
- 2H-1-Benzopyran-2-one
- 2H-Benzo(b)pyran-2-one
- 3-(2-Hydroxyphenyl)-2-propenoic delta-lactone
- 5,6-Benzo-alpha-pyrone
- 5-17-10-00143 (Beilstein Handbook Reference)
- AI3-00753
- Benzo-alpha-pyrone
- BRN 0383644
- Caswell No. 259C
- CCRIS 181
- Cinnamic acid, o-hydroxy-, delta-lactone
- cis-o-Coumaric acid anhydride
- cis-o-Coumarinic acid lactone
- Coumarin
- Coumarinic anhydride
- Coumarinic lactone
- Cumarin
- EC 202-086-7
- EINECS 202-086-7
- EPA Pesticide Chemical Code 127301
- HSDB 1623
- Kumarin
- Kumarin [Czech]
- NCI C07103
- NSC 8774
- o-Coumaric acid lactone
- o-Hydroxycinnamic acid lactone
- o-Hydroxycinnamic lactone
- o-Hydroxyzimtsaure-lacton
- o-Hydroxyzimtsaure-lacton [German]
- Rattex
- Tonka bean camphor
- UNII-A4VZ22K1WT
Systematic Names
- 2H-1-Benzopyran-2-one
- Coumarin
Superlist Name
- Coumarin
Registry Numbers
CAS Registry Number
- 91-64-5
FDA UNII
- A4VZ22K1WT
System Generated Number
- 0000091645
Structure Descriptors
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6HInChIKey
ZYGHJZDHTFUPRJ-UHFFFAOYSA-NSmiles
O=C1Oc2ccccc2C=C1Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 202mg/kg (202mg/kg) | LIVER: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
| man | TDLo | oral | 87mg/kg/17W-I (87mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED | Human Toxicology. Vol. 8, Pg. 501, 1989. |
| mouse | LD50 | intraperitoneal | 220mg/kg (220mg/kg) | BEHAVIORAL: ANALGESIA | Arzneimittel-Forschung. Drug Research. Vol. 15, Pg. 897, 1965. |
| mouse | LD50 | oral | 196mg/kg (196mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 83, Pg. 1124, 1963. | |
| mouse | LD50 | subcutaneous | 242mg/kg (242mg/kg) | Yakugaku Zasshi. Journal of Pharmacy. Vol. 83, Pg. 1124, 1963. | |
| rat | LD50 | oral | 293mg/kg (293mg/kg) | Food and Cosmetics Toxicology. Vol. 12, Pg. 385, 1974. | |
| women | TDLo | oral | 30mg/kg/30D-I (30mg/kg) | LIVER: LIVER FUNCTION TESTS IMPAIRED | Human Toxicology. Vol. 8, Pg. 501, 1989. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 71 | deg C | EXP | |
| Boiling Point | 301.7 | deg C | EXP | |
| log P (octanol-water) | 1.39 | (none) | EXP | |
| Water Solubility | 1900 | mg/L | 20 | EXP |
| Henry's Law Constant | 6.95E-06 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 1.32E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.