TETRASODIUM 4-[[4-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-2,5-DIMETHYLPHENYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]NAPHTHALENE-1,3,6-TRISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90240771

Structure

InChI Key FAQHCOJNDSWFJR-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC=3C4=CC(=CC=C4C(=CC3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])=CC=C(N=NC=5C=C(C(=CC5C)NC=6N=C(Cl)N=C(Cl)N6)C)C2C1
InChI
InChI=1/C31H22Cl2N8O12S4.4Na/c1-14-10-25(15(2)9-24(14)34-31-36-29(32)35-30(33)37-31)40-38-23-8-7-22(18-5-3-16(11-20(18)23)54(42,43)44)39-41-28-21-12-17(55(45,46)47)4-6-19(21)26(56(48,49)50)13-27(28)57(51,52)53;;;;/h3-13H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,34,35,36,37);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H22Cl2N8O12S4
Molecular Weight 983.89
AlogP -5.69
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 328.94
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 94135-84-9
NORMAN SUSDAT
PubChem 11971289
CONTENTS