Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5C13513T4R
EPA CompTox DTXSID4044531

Structure

InChI Key JXUKQCUPTNLTCS-UHFFFAOYSA-N
Smiles COc1c2c3c(OC)cc4c5c(cccc5)C(=O)c5c4c3c(cc5)c3c2c2c(cc3)C(=O)c3c(cccc3)c2c1
InChI
InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H20O4
Molecular Weight 516.14
AlogP 8.18
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 128-58-5
NORMAN SUSDAT
FDA SRS 5C13513T4R
PubChem 31410
ChemSpider 29140.0