Chemical identity

Cibacron Blue

CAS not listed · C29H20ClN7O11S3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-113055
PubChem CID172469
NameCibacron Blue
CAS RNNot listed
Molecular formulaC29H20ClN7O11S3
Molecular weight774.2 g/mol
IUPAC name1-amino-4-[4-[[4-chloro-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
InChIKeyYKCWQPZFAFZLBI-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 172469
Two-dimensional chemical structure of Cibacron Blue
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count6
Secondary amines3
Tertiary amines0
N-methyl amine sites0
SMILESC1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N
InChINot listed
Formula from structureC29H20ClN7O11S3
Molecular weight from structure774.2 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site3 candidates
Chemical structure of Cibacron Blue with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Cibacron Blue, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C29H19ClN8O12S3
Candidate SMILES
Nc1c(S(=O)(=O)O)cc(N(N=O)c2ccc(Nc3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C29H19ClN8O12S3
Candidate SMILES
Nc1c(S(=O)(=O)O)cc(Nc2ccc(N(N=O)c3nc(Cl)nc(Nc4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
Candidate 3Possible N-nitroso structural candidate
Calculated formula
C29H19ClN8O12S3
Candidate SMILES
Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(N(N=O)c4ccccc4S(=O)(=O)O)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources