Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889533

Structure

InChI Key MZXMXFDRJVJSAB-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2C)C3=CC=C(N=NC4C(=O)N(N=C4C)C5=CC=C(C=C5)S(=O)(=O)[O-])C(=C3)C)=CC(=C1O)C
InChI
InChI=1/C32H28N6O7S.2Na/c1-17-13-21(5-11-27(17)34-33-23-15-19(3)30(39)26(16-23)32(41)42)22-6-12-28(18(2)14-22)35-36-29-20(4)37-38(31(29)40)24-7-9-25(10-8-24)46(43,44)45;;/h5-16,29,39H,1-4H3,(H,41,42)(H,43,44,45);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H28N6O7S
Molecular Weight 684.14
AlogP -0.74
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 199.67
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 6420-04-8
NORMAN SUSDAT
PubChem 165472