3-Bis((2-chloroethyl)amino)methyl-1,8-dihydroxy-9,10-anthraquinone
Basic information
- CAS
111822-93-6- Standard SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CN(CCCl)CCCl)cc21- InChIKey
ZGEUYISZDDGVTQ-UHFFFAOYSA-N- Molecular formula
- C19H17Cl2NO4
- Average molar mass
- 394.2 g/mol
- Monoisotopic mass
- 393.0534634
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Bis((2-chloroethyl)amino)methyl-1,8-dihydroxy-9,10-anthraquinone
- IUPAC
- 3-[bis(2-chloroethyl)aminomethyl]-1,8-dihydroxyanthracene-9,10-dione
- English name
- 3-bis((2-chloroethyl)amino)methyl-1,8-dihydroxy-9,10-anthraquinone
- Molecular formula
- C19H17Cl2NO4
- Molecular weight
- 394.25
Names & synonyms
111822-93-63-Bis((2-chloroethyl)amino)methyl-1,8-dihydroxy-9,10-anthraquinoneSK-31662RefChem:930853-((Bis(2-chloroethyl)amino)methyl)-1,8-dihydroxyanthracene-9,10-dione3-[bis(2-chloroethyl)aminomethyl]-1,8-dihydroxyanthracene-9,10-dione3-{[Bis(2-chloroethyl)amino]methyl}-1,8-dihydroxyanthracene-9,10-dioneCHEMBL39061SCHEMBL9593613DTXSID009205779,10-Anthracenedione, 3-((bis(2-chloroethyl)amino)methyl)-1,8-dihydroxy-9,10-Anthracenedione, 3-[[bis(2-chloroethyl)amino]methyl]-1,8-dihydroxy-
Database identifiers
- CAS
111822-93-6- PubChem CID
- 130690
- DTXSID
DTXSID00920577- ChEMBL
CHEMBL39061- Nikkaji
- J462.550A
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 526
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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