HYDROGEN 5-CHLORO-2-[2-[[5-CHLORO-3-(4-SULPHONATOBUTYL)-3H-BENZOTHIAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-(4-SULPHONATOBUTYL)BENZOTHIAZOLIUM

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00943165

Structure

InChI Key MBCYYQMJNFIFQX-UHFFFAOYSA-N
Smiles [H+].O=S(=O)([O-])CCCCN1C(SC2=CC=C(Cl)C=C21)=CC(=CC=3SC=4C=CC(Cl)=CC4[N+]3CCCCS(=O)(=O)[O-])CC
InChI
InChI=1/C27H30Cl2N2O6S4.H2/c1-2-19(15-26-30(11-3-5-13-40(32,33)34)22-17-20(28)7-9-24(22)38-26)16-27-31(12-4-6-14-41(35,36)37)23-18-21(29)8-10-25(23)39-27;/h7-10,15-18H,2-6,11-14H2,1H3,(H-,32,33,34,35,36,37);1H/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31Cl2N2O6S4
Molecular Weight 677.04
AlogP 6.64
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 13.0
Polar Surface Area 121.52
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 20904-74-9
NORMAN SUSDAT
CONTENTS