POTASSIUM 1-AMINO-4-[[3-[[(2-CHLORO-1-OXOALLYL)AMINO]METHYL]-2,4,6-TRIMETHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60888023

Structure

InChI Key SLQOGIMLZHEANK-UHFFFAOYSA-M
Smiles [K+].O=C(NCC=1C(=CC(=C(NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C1C)C)C)C(Cl)=C
InChI
InChI=1/C27H24ClN3O6S.K/c1-12-9-13(2)24(14(3)18(12)11-30-27(34)15(4)28)31-19-10-20(38(35,36)37)23(29)22-21(19)25(32)16-7-5-6-8-17(16)26(22)33;/h5-10,31H,4,11,29H2,1-3H3,(H,30,34)(H,35,36,37);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24ClN3O6S
Molecular Weight 591.06
AlogP 0.98
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 161.98
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 71873-50-2
NORMAN SUSDAT
PubChem 166210
CONTENTS