Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0064709

Structure

InChI Key NLLQYOGZDSLZQG-UHFFFAOYSA-N
Smiles CCN(CC)c1cc(Cl)c(cc1)/C(=C1/C=C(C)C(=O)C(=C1)C(=O)O)/c1cc(C(=O)O)c(O)c(C)c1
InChI
InChI=1S/C27H26ClNO6/c1-5-29(6-2)18-7-8-19(22(28)13-18)23(16-9-14(3)24(30)20(11-16)26(32)33)17-10-15(4)25(31)21(12-17)27(34)35/h7-13,30H,5-6H2,1-4H3,(H,32,33)(H,34,35)/b23-17-

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26Cl1N1O6
Molecular Weight 495.14
AlogP 5.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 115.14
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 7452-52-0
NORMAN SUSDAT
PubChem 111303
ChemSpider 10141923.0