3,7,8-Trichlorodibenzo(b,e)(1,4)dioxin-2-ol
Basic information
- CAS
82019-04-3- Standard SMILES
Oc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2- InChIKey
PMDIZNYHSROIKW-UHFFFAOYSA-N- Molecular formula
- C12H5Cl3O3
- Average molar mass
- 303.5 g/mol
- Monoisotopic mass
- 301.930427
Overview
mammalian metabolite of 2,3,7,8-TCDD; structure in first source
Names & identifiers
- Preferred name
- 3,7,8-Trichlorodibenzo(b,e)(1,4)dioxin-2-ol
- IUPAC
- 3,7,8-trichlorodibenzo-p-dioxin-2-ol
- English name
- 2-hydroxy-3,7,8-trichlorodibenzo-4-dioxin
- Molecular weight
- 0
Names & synonyms
2-Hydroxy-3,7,8-trichloroddLLF5IVU6KN82019-04-33,7,8-Trichlorodibenzo(b,e)(1,4)dioxin-2-olDibenzo(b,e)(1,4)dioxin-2-ol, 3,7,8-trichloro-2-Hydroxy-3,7,8-trichlorodibenzo-4-dioxinRefChem:873693,7,8-trichlorooxanthren-2-ol2-Hydroxy-3,7,8-trichlorodibenzo-p-dioxin3,7,8-trichlorodibenzo-p-dioxin-2-ol8-OH-2,3,7-TriCDDUNII-LLF5IVU6KN
Show more names
SCHEMBL30633867DTXSID201002392NS001160222-hydroxy-3,7,8-trichloro dibenzo-p-dioxine
Database identifiers
- CAS
82019-04-3- PubChem CID
- 119141
- DTXSID
DTXSID201002392- UNII
- LLF5IVU6KN
- Nikkaji
- J1.014.397G
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- FDA UNII
- 5 IVU6KN · LLF5IVU6KN
Chemistry & industry
Pharmacology
Metabolism/Metabolites8-Hydroxy-2,3,7-TriCDD has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3,7,8-trichlorodibenzo-p-dioxin-2-yl)oxyoxane-2-carboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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