2H-NAPHTHO[1,2-D]TRIAZOLE-5-SULFONIC ACID, 2-[4-[2-[4-[(1-ACETYL-2-OXOPROPYL)AZO]-2-SULFOPHENYL]ETHENYL]-3-SULFOPHENYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9067013

Structure

InChI Key RLAAWRVSLGRFJS-UHFFFAOYSA-N
Smiles CC(=O)C(N=Nc1cc(c(/C=C/c2ccc(cc2S(=O)(=O)O)n2nc3cc(c4c(cccc4)c3n2)S(=O)(=O)O)cc1)S(=O)(=O)O)C(=O)C
InChI
InChI=1S/C29H23N5O11S3/c1-16(35)28(17(2)36)31-30-20-11-9-18(25(13-20)46(37,38)39)7-8-19-10-12-21(14-26(19)47(40,41)42)34-32-24-15-27(48(43,44)45)22-5-3-4-6-23(22)29(24)33-34/h3-15,28H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b8-7+,31-30+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H23N5O11S3
Molecular Weight 713.06
AlogP 4.11
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 252.68
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 24681-18-3
NORMAN SUSDAT
PubChem 91213
ChemSpider 82366.0
CONTENTS