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Identification
Name 2H-1-BENZOPYRAN-2-ONE
Accession Number DB04665
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Anticoagulants
CAS number Not Available
Weight Average: 146.1427
Monoisotopic: 146.036779436
Chemical Formula C9H6O2
InChI Key InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Plain Text
IUPAC Name
2H-chromen-2-one
SMILES
O=C1OC2=CC=CC=C2C=C1
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism
Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties Not Available
Predicted Properties
Property Value Source
water solubility 1.00e+00 g/l ALOGPS
logP 1.72 ALOGPS
logP 1.78 ChemAxon
logS -2.2 ALOGPS
pKa (strongest basic) -6.9 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 1 ChemAxon
hydrogen donor count 0 ChemAxon
polar surface area 26.3 ChemAxon
rotatable bond count 0 ChemAxon
refractivity 41.55 ChemAxon
polarizability 14.36 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 323 Link_out
PubChem Substance 46509134 Link_out
ChEBI 28794 Link_out
ChEMBL 28794 Link_out
HET COU Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries Not Available
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Cytochrome P450 2A6

Pharmacological action: unknown

Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase

Organism class: human
UniProt ID: P11509 Link_out
Gene: CYP2A6
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out
Comments
Drug created on September 11, 2007 11:49 / Updated on February 08, 2013 16:23