Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9K7X34FOV2
EPA CompTox DTXSID1029122

Structure

InChI Key CHIHQLCVLOXUJW-UHFFFAOYSA-N
Smiles O=C(OC(=O)c1ccccc1)c1ccccc1
InChI
InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10O3
Molecular Weight 226.06
AlogP 2.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 93-97-0
NORMAN SUSDAT
FDA SRS 9K7X34FOV2
PubChem 7167
ChemSpider 6899.0