Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HB4H48MKNI
EPA CompTox DTXSID3060083

Structure

InChI Key OFQBYHLLIJGMNP-UHFFFAOYSA-N
Smiles CCOc1cccc(C=O)c1O
InChI
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-6,11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O3
Molecular Weight 166.06
AlogP 1.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 492-88-6
NORMAN SUSDAT
FDA SRS HB4H48MKNI
PubChem 68117
ChemSpider 61425.0