Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066313

Structure

InChI Key XKXXASMSIPLSHL-UHFFFAOYSA-N
Smiles Nc1c(Oc2ccc(cc2)S(=O)(=O)Cl)cc(O)c2c1C(=O)c1c(cccc1)C2=O
InChI
InChI=1S/C20H12ClNO6S/c21-29(26,27)11-7-5-10(6-8-11)28-15-9-14(23)16-17(18(15)22)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,22H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12Cl1N1O6S1
Molecular Weight 429.01
AlogP 3.47
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 123.76
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 18122-67-3
NORMAN SUSDAT
PubChem 87461
ChemSpider 78125.0