Basic information
- CAS
72040-50-7- Standard SMILES
CN(CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)N=Nc1c(Cl)cc(Cl)cc1Cl- InChIKey
YTMCIHZHJQPZNT-BYNIDDHOSA-N- Molecular formula
- C14H16Cl3N3O7
- Average molar mass
- 444.6 g/mol
- Monoisotopic mass
- 443.005383
Names & identifiers
- Preferred name
- 1-(2,4,6-Trichlorophenyl)-3-methyl-O-(triazenylmethyl)glucuronic acid
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[methyl-[(2,4,6-trichlorophenyl)diazenyl]amino]methoxy]oxane-2-carboxylic acid
Names & synonyms
1-(2,4,6-Trichlorophenyl)-3-methyl-O-(triazenylmethyl)glucuronic acid72040-50-7(1-Methyl-3-(2,4,6-trichlorophenyl)-2-triazeno)methyl-beta-D-glucopyranoside uronic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[methyl-[(2,4,6-trichlorophenyl)diazenyl]amino]methoxy]oxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, (1-methyl-3-(2,4,6-trichlorophenyl)-2-triazenyl)methylGlucopyranosiduronic acid, 1-((1-methyl-3-(2,4,6-trichlorophenyl)-2-triazeno)methyl)-, beta-D-
Database identifiers
- CAS
72040-50-7- PubChem CID
- 3036686
- Nikkaji
- J122.415H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 534
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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