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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
 

Classification Codes

Classification Codes

  • Anticoagulants
  • Drug / Therapeutic Agent
  • Hematologic Agents
  • Human Data
  • Mutation Data
  • Natural Product
  • Reproductive Effect
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3

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

1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

InChIKey

ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Smiles

c12c(ccc(o1)=O)cccc2

Toxicity

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.