Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070198

Structure

InChI Key MJDYGVAGHGNGJZ-UHFFFAOYSA-N
Smiles o1cnc2cc3c4c(ccc5c6ccc7cc8ccccc8c8c7c6c(c1c8)c2c45)cc1c3cccc1
InChI
InChI=1S/C35H17NO/c1-3-7-22-18(5-1)13-20-9-11-24-25-12-10-21-14-19-6-2-4-8-23(19)27-16-29-35(33(25)31(21)27)34-28(36-17-37-29)15-26(22)30(20)32(24)34/h1-17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H17N1O1
Molecular Weight 467.13
AlogP 9.93
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.03
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 65087-06-1
NORMAN SUSDAT
PubChem 103163
ChemSpider 93179.0