Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00984795

Structure

InChI Key ARYLHJDBGBQPIV-UHFFFAOYSA-N
Smiles [Br-].O=C(OC1=CC=C(C=C1SC)C(=O)C[NH2+]C(C)CCC2=CC=C(OC)C=C2)C=3C=CC=CC3
InChI
InChI=1/C27H29NO4S.BrH/c1-19(9-10-20-11-14-23(31-2)15-12-20)28-18-24(29)22-13-16-25(26(17-22)33-3)32-27(30)21-7-5-4-6-8-21;/h4-8,11-17,19,28H,9-10,18H2,1-3H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H29NO4S
Molecular Weight 543.11
AlogP 6.01
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 64.63
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 66264-97-9
NORMAN SUSDAT
PubChem 6455300