BIS[5-[(4-AMINO-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-4-HYDROXY-3-[(2-HYDROXY-5-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULFONIC ACID]

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

Structure

InChI Key LHEVLMRYPUXYKU-CYYJNZCTSA-N
Smiles Nc1nc(Cl)nc(Nc2cc(cc3cc(c(N=Nc4cc(ccc4O)[N+]([O-])=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)n1
InChI
InChI=1S/C19H13ClN8O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H13Cl1N8O10S2
Molecular Weight 611.99
AlogP 2.48
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 297.74
Heavy Atoms 40.0

Cross References

Resources Reference
NORMAN SUSDAT
ChemSpider 10160514.0
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