Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y35T6F8YND
EPA CompTox DTXSID0062977

Structure

InChI Key DATXULQQDBTIRC-UHFFFAOYSA-N
Smiles O=C1c2c(cccc2)C(=C=C=C2c3c(cccc3)C(=O)c3c2cccc3)c2c1cccc2
InChI
InChI=1S/C30H16O2/c31-29-25-13-5-1-9-19(25)23(20-10-2-6-14-26(20)29)17-18-24-21-11-3-7-15-27(21)30(32)28-16-8-4-12-22(24)28/h1-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H16O2
Molecular Weight 408.12
AlogP 6.09
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 3321-86-6
NORMAN SUSDAT
FDA SRS Y35T6F8YND
PubChem 102393
ChemSpider 92483.0