Basic information
- CAS
93919-21-2- Standard SMILES
COc1ccc(C(=O)O)cc1N=Nc1c(S(=O)(=O)O)cc2cc(NC(=O)Nc3cc(C)c(N=Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)cc3OC)ccc2c1O- InChIKey
MWYLDWDALWYHNN-UHFFFAOYSA-N- Molecular formula
- C37H30N6O16S3
- Average molar mass
- 910.9 g/mol
- Monoisotopic mass
- 910.08804241
Names & identifiers
- Preferred name
- 3-[2-[1-Hydroxy-6-[[[[4-[2-(8-hydroxy-3,6-disulfo-1-naphthalenyl)diazenyl]-2-methoxy-5-methylphenyl]amino]carbonyl]amino]-3-sulfo-2-naphthalenyl]diazenyl]-4-methoxybenzoic acid
- IUPAC
- 3-[[1-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid
Names & synonyms
93919-21-23-(2-(1-Hydroxy-6-((((4-(2-(8-hydroxy-3,6-disulfo-1-naphthalenyl)diazenyl)-2-methoxy-5-methylphenyl)amino)carbonyl)amino)-3-sulfo-2-naphthalenyl)diazenyl)-4-methoxybenzoic acid3-[2-[1-Hydroxy-6-[[[[4-[2-(8-hydroxy-3,6-disulfo-1-naphthalenyl)diazenyl]-2-methoxy-5-methylphenyl]amino]carbonyl]amino]-3-sulfo-2-naphthalenyl]diazenyl]-4-methoxybenzoic acidRefChem:273483EINECS 300-006-63-((1-Hydroxy-6-((((4-((8-hydroxy-3,6-disulpho-1-naphthyl)azo)-2-methoxy-5-methylphenyl)amino)carbonyl)amino)-3-sulpho-2-naphthyl)azo)-p-anisic acidDTXSID40868045NS000925543-({1-Hydroxy-6-[({4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl}carbamoyl)amino]-3-sulfonaphthalen-2-yl}diazenyl)-4-methoxybenzoic acid
Database identifiers
- CAS
93919-21-2- PubChem CID
- 166206
- DTXSID
DTXSID40868045- EC Number
- 300-006-6
- Nikkaji
- J320.468E
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 375 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 12
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,990
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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