2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFOPHENYL)-3-METHYL-5-OXO-4H-PYRAZOL-4-YL)DIAZEN-1-YL)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFOBENZOIC ACID

Details

Stereochemistry	ACHIRAL
Molecular Formula	C26H18Cl3N9O12S3
Molecular Weight	851.0323
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFOPHENYL)-3-METHYL-5-OXO-4H-PYRAZOL-4-YL)DIAZEN-1-YL)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFOBENZOIC ACID

Structure Search

SMILES

CC1=NN(C(O)=C1\N=N\C2=C(C=CC(NC3=NC(Cl)=NC(NC4=C(C=C(C=C4)S(O)(=O)=O)C(O)=O)=N3)=C2)S(O)(=O)=O)C5=C(Cl)C=C(C(Cl)=C5)S(O)(=O)=O

InChI

InChIKey=VRAVLNMJGWXWNZ-ULDVOPSXSA-N

InChI=1S/C26H18Cl3N9O12S3/c1-10-21(22(39)38(37-10)18-8-15(28)20(9-14(18)27)53(48,49)50)36-35-17-6-11(2-5-19(17)52(45,46)47)30-25-32-24(29)33-26(34-25)31-16-4-3-12(51(42,43)44)7-13(16)23(40)41/h2-9,39H,1H3,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,30,31,32,33,34)/b36-35+

HIDE SMILES / InChI

Molecular Formula	C26H18Cl3N9O12S3
Molecular Weight	851.0323
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 20:31:29 GMT 2025` Edited by `admin` on `Tue Apr 01 20:31:29 GMT 2025`
Record UNII	DB057796UG
Record Status	`FAILED`
Record Version

Download

Name

Type

Language

2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFOBENZOIC ACID

Preferred Name

English

2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFOPHENYL)-3-METHYL-5-OXO-4H-PYRAZOL-4-YL)DIAZEN-1-YL)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFOBENZOIC ACID

Common Name

English

BENZOIC ACID, 2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)DIAZENYL)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFO-

Systematic Name

English

BENZOIC ACID, 2-((4-CHLORO-6-((3-((1-(2,5-DICHLORO-4-SULFOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL)AZO)-4-SULFOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFO-

Systematic Name

English

Code System Code Type Description

FDA UNII

DB057796UG

Created by admin on Tue Apr 01 20:31:29 GMT 2025 , Edited by admin on Tue Apr 01 20:31:29 GMT 2025

PRIMARY

EPA CompTox

DTXSID601099056

Created by admin on Tue Apr 01 20:31:29 GMT 2025 , Edited by admin on Tue Apr 01 20:31:29 GMT 2025

PRIMARY

ECHA (EC/EINECS)

299-314-0

Created by admin on Tue Apr 01 20:31:29 GMT 2025 , Edited by admin on Tue Apr 01 20:31:29 GMT 2025

PRIMARY

CAS

93858-80-1

Created by admin on Tue Apr 01 20:31:29 GMT 2025 , Edited by admin on Tue Apr 01 20:31:29 GMT 2025

PRIMARY

Related Record Type Details


					5NR2M7B6OJ

TETRASODIUM 2-((4-CHLORO-6-((3-(2-(1-(2,5-DICHLORO-4-SULFONATOPHENYL)-3-METHYL-5-OXO-4H-PYRAZOL-4-YL)DIAZEN-1-YL)-4-SULFONATOPHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-5-SULFONATOBENZOATE

SALT/SOLVATE -> PARENT


					G885USP69R

TRISODIUM 4-(4-(2-(5-((4-((2-CARBOXY-4-SULFONATOPHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-2-SULFONATOPHENYL)DIAZEN-1-YL)-3-METHYL-5-OXO-4H-PYRAZOL-1-YL)-2,5-DICHLOROBENZENESULFONATE

SALT/SOLVATE -> PARENT