Keyword(s): Human Metabolites
Molecule Category Free-form
UNII INB7800050
EPA CompTox DTXSID00168932

Structure

InChI Key YMFDOLAAUHRURP-UHFFFAOYSA-N
Smiles O=C1CC(=C2C(=O)c3c(cccc3)C2=O)c2c1cccc2
InChI
InChI=1S/C18H10O3/c19-15-9-14(10-5-1-2-6-11(10)15)16-17(20)12-7-3-4-8-13(12)18(16)21/h1-8H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H10O3
Molecular Weight 274.06
AlogP 3.11
Hydrogen Bond Acceptor 3.0
Polar Surface Area 51.21
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 1707-95-5
NORMAN SUSDAT
FDA SRS INB7800050
PubChem 15569
ChemSpider 14812.0