2-NAPHTHALENESULFONIC ACID, 7-[[4-CHLORO-6-[ETHYL[3-[[2-(SULFOOXY)ETHYL]SULFONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHOXY-2-SULFOPHENYL)AZO]-, TRISODIUM SALT

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID2072887

Structure

InChI Key HBXOOEYXXBERDF-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)N(C=2N=C(Cl)N=C(N2)NC=3C=CC4=C(O)C(N=NC5=CC=C(OC)C=C5S(=O)(=O)[O-])=C(C=C4C3)S(=O)(=O)[O-])CC
InChI
InChI=1/C30H28ClN7O14S4.3Na/c1-3-38(19-5-4-6-21(15-19)53(40,41)12-11-52-56(48,49)50)30-34-28(31)33-29(35-30)32-18-7-9-22-17(13-18)14-25(55(45,46)47)26(27(22)39)37-36-23-10-8-20(51-2)16-24(23)54(42,43)44;;;/h4-10,13-16,39H,3,11-12H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,32,33,34,35);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H28ClN7O14S4
Molecular Weight 938.97
AlogP -5.51
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 323.09
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 83567-04-8
NORMAN SUSDAT
PubChem 174319
CONTENTS