U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C21H13Cl2N5O8S2
Molecular Weight 598.393
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 6-(3,6-DICHLOROPYRIDAZINE-4-CARBOXAMIDO)-4-HYDROXY-3-((P-SULFOPHENYL)AZO)NAPHTHALENE-2-SULFONIC ACID

SMILES

OC1=C(\N=N\C2=CC=C(C=C2)S(O)(=O)=O)C(=CC3=C1C=C(NC(=O)C4=C(Cl)N=NC(Cl)=C4)C=C3)S(O)(=O)=O

InChI

InChIKey=QEGZDILPMJSNCK-IMVLJIQESA-N
InChI=1S/C21H13Cl2N5O8S2/c22-17-9-15(20(23)28-26-17)21(30)24-12-2-1-10-7-16(38(34,35)36)18(19(29)14(10)8-12)27-25-11-3-5-13(6-4-11)37(31,32)33/h1-9,29H,(H,24,30)(H,31,32,33)(H,34,35,36)/b27-25+

HIDE SMILES / InChI

Molecular Formula C21H13Cl2N5O8S2
Molecular Weight 598.393
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 19:11:50 GMT 2025
Edited
by admin
on Tue Apr 01 19:11:50 GMT 2025
Record UNII
VL4T7Q4J96
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-NAPHTHALENESULFONIC ACID, 6-(((3,6-DICHLORO-4-PYRIDAZINYL)CARBONYL)AMINO)-4-HYDROXY-3-((4-SULFOPHENYL)AZO)-
Preferred Name English
6-(3,6-DICHLOROPYRIDAZINE-4-CARBOXAMIDO)-4-HYDROXY-3-((P-SULFOPHENYL)AZO)NAPHTHALENE-2-SULFONIC ACID
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID6064454
Created by admin on Tue Apr 01 19:11:50 GMT 2025 , Edited by admin on Tue Apr 01 19:11:50 GMT 2025
PRIMARY
CAS
6694-64-0
Created by admin on Tue Apr 01 19:11:50 GMT 2025 , Edited by admin on Tue Apr 01 19:11:50 GMT 2025
PRIMARY
FDA UNII
VL4T7Q4J96
Created by admin on Tue Apr 01 19:11:50 GMT 2025 , Edited by admin on Tue Apr 01 19:11:50 GMT 2025
PRIMARY
ECHA (EC/EINECS)
229-740-4
Created by admin on Tue Apr 01 19:11:50 GMT 2025 , Edited by admin on Tue Apr 01 19:11:50 GMT 2025
PRIMARY