Basic information
- CAS
101126-65-2- Standard SMILES
O=[N+]([O-])c1c(Cl)c(Cl)c2c(c1Cl)Oc1cc(Cl)c(Cl)cc1O2- InChIKey
KETCEPLTWRYWQQ-UHFFFAOYSA-N- Molecular formula
- C12H2Cl5NO4
- Average molar mass
- 401.4 g/mol
- Monoisotopic mass
- 398.842646
Names & identifiers
- Preferred name
- 3-Nitro-1,2,4,7,8-pentachlorodibenzo-p-dioxin
- IUPAC
- 1,2,4,7,8-pentachloro-3-nitrodibenzo-p-dioxin
Names & synonyms
3-Nitro-1,2,4,7,8-pentachlorodibenzo-p-dioxin101126-65-2CCRIS 2669DIBENZO-p-DIOXIN, 3-NITRO-1,2,4,7,8-PENTACHLORO-1,2,4,7,8-pentachloro-3-nitrooxanthreneCHEMBL164690DTXSID30905953106352-67-4
Database identifiers
- CAS
101126-65-2、106352-67-4- PubChem CID
- 60135
- DTXSID
DTXSID30905953- ChEMBL
CHEMBL164690
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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