Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3J9DS4FWS7
EPA CompTox DTXSID4061701

Structure

InChI Key KLCLIOISYBHYDZ-UHFFFAOYSA-N
Smiles C(=C(c1ccccc1)c1ccccc1)C=C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C28H22/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H22
Molecular Weight 358.17
AlogP 7.25
Number of Rotational Bond 5.0
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 1450-63-1
NORMAN SUSDAT
FDA SRS 3J9DS4FWS7
PubChem 74060
ChemSpider 66678.0