Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I7G14NW5EC
EPA CompTox DTXSID2046545

Structure

InChI Key HCIBTBXNLVOFER-UHFFFAOYSA-N
Smiles O=C1C(=C1c1ccccc1)c1ccccc1
InChI
InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O1
Molecular Weight 206.07
AlogP 3.26
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 886-38-4
NORMAN SUSDAT
FDA SRS I7G14NW5EC
PubChem 65057
ChemSpider 58568.0