Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 68N62L9HM6
EPA CompTox DTXSID00186035

Structure

InChI Key LGERKUYJCZOBTB-UHFFFAOYSA-N
Smiles OC(=O)c1cc(ccc1O)c1ccccc1
InChI
InChI=1S/C13H10O3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10O3
Molecular Weight 214.06
AlogP 2.76
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 323-87-5
NORMAN SUSDAT
FDA SRS 68N62L9HM6
PubChem 67584
ChemSpider 60905.0