Basic information
- CAS
2158-71-6- Standard SMILES
O=C1C=CC(=O)C(N(CCCl)CCCl)=C1- InChIKey
CEKWNTVRJDNREA-UHFFFAOYSA-N- Molecular formula
- C10H11Cl2NO2
- Average molar mass
- 248.1 g/mol
- Monoisotopic mass
- 247.016684
Overview
induces DNA damage; structure given in first source
Names & identifiers
- Preferred name
- 2-(Bis(2-chloroethyl)amino)-1,4-benzoquinone
- IUPAC
- 2-[bis(2-chloroethyl)amino]cyclohexa-2,5-diene-1,4-dione
- English name
- 1,4-Benzoquinone, 2-(N,N-bis(2-chloroethyl)amino)-
- Molecular formula
- C10H11Cl2NO2
- Molecular weight
- 248.11
Names & synonyms
2158-71-62-(Bis(2-chloroethyl)amino)-1,4-benzoquinoneP-benzoquinone mustardDTXSID30175937RefChem:84574DTXCID50984282-[bis(2-chloroethyl)amino]cyclohexa-2,5-diene-1,4-dioneBenzoquinone mustardBRN 2808448Di(2'-chloroethyl)amino-1,4-benzoquinone2-(N,N-Bis(2-chloroethyl)amino)-1,4-benzoquinone1,4-Benzoquinone, 2-(N,N-bis(2-chloroethyl)amino)-
Show more names
2-[N,N-Bis(2-chloroethyl)amino]-1,4-benzoquinone2,5-Cyclohexadiene-1,4-dione, 2-[bis(2-chloroethyl)amino]-
SCHEMBL36732412,5-Cyclohexadiene-1,4-dione, 2-(bis(2-chloroethyl)amino)-2-[di(chloroethyl)amino]-1,4-benzoquinone
Database identifiers
- CAS
2158-71-6- PubChem CID
- 150975
- DTXSID
DTXSID30175937- Nikkaji
- J65.908H
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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