Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K3NWF99XPP
EPA CompTox DTXSID60182119

Structure

InChI Key BNQRSYFOIRGRKV-UHFFFAOYSA-N
Smiles COC(=O)Cc1c(OC)cccc1
InChI
InChI=1S/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.41
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 27798-60-3
NORMAN SUSDAT
FDA SRS K3NWF99XPP
PubChem 99590
ChemSpider 89974.0