Keyword(s): Human Metabolites
Molecule Category Free-form
UNII N7KHP22KW4
EPA CompTox DTXSID30203022

Structure

InChI Key NECMWXVJIUGCSW-UHFFFAOYSA-N
Smiles COC(=O)c1c(SSc2c(cccc2)C(=O)OC)cccc1
InChI
InChI=1S/C16H14O4S2/c1-19-15(17)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(18)20-2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O4S2
Molecular Weight 334.03
AlogP 4.06
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 5459-63-2
NORMAN SUSDAT
FDA SRS N7KHP22KW4
PubChem 79574
ChemSpider 71882.0