2-ANTHRACENESULFONIC ACID, 4-[[4-(ACETYLMETHYLAMINO)-2-SULFOPHENYL]AMINO]-1-AMINO-9,10-DIHYDRO-9,10-DIOXO-, DISODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID6041393

Structure

InChI Key ZOESAMNEZGSOPU-UHFFFAOYSA-L
Smiles [Na+].[Na+].CC(=O)CNc1cc(c(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-]
InChI
InChI=1S/C23H19N3O9S2.2Na/c1-11(27)26(2)12-7-8-15(17(9-12)36(30,31)32)25-16-10-18(37(33,34)35)21(24)20-19(16)22(28)13-5-3-4-6-14(13)23(20)29;;/h3-10,25H,24H2,1-2H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19N3O9S2
Molecular Weight 589.02
AlogP -4.41
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 206.9
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 72152-54-6
NORMAN SUSDAT
PubChem 20846229
ChemSpider 10142896.0
CONTENTS