DISODIUM 4-[(CHLOROACETYL)AMINO]-2-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30890219

Structure

InChI Key NLDPUNQZQQOYAI-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC=C(C(N=NC2C(=O)N(N=C2C)C3=CC(Cl)=C(C=C3Cl)S(=O)(=O)[O-])=C1)S(=O)(=O)[O-])CCl
InChI
InChI=1/C18H14Cl3N5O8S2.2Na/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31;;/h2-6,17H,7H2,1H3,(H,22,27)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14Cl3N5O8S2
Molecular Weight 640.9
AlogP -3.34
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 204.38
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 72379-42-1
NORMAN SUSDAT
PubChem 175048
CONTENTS