Basic information
- CAS
17727-74-1- Standard SMILES
Nc1cc(Sc2ccccc2)c(N)c2c1C(=O)c1c(O)ccc(O)c1C2=O- InChIKey
PUHVZLBTWPOIFZ-UHFFFAOYSA-N- Molecular formula
- C20H14N2O4S
- Average molar mass
- 378.4 g/mol
- Monoisotopic mass
- 378.06742811
Names & identifiers
- Preferred name
- 1,4-Diamino-5,8-dihydroxy-2-(phenylthio)anthraquinone
- IUPAC
- 1,4-diamino-5,8-dihydroxy-2-phenylsulfanylanthracene-9,10-dione
- English name
- 1,4-diamino-5,8-dihydroxy-2-(phenylthio)anthraquinone
- Molecular formula
- C20H14N2O4S
- Molecular weight
- 378.40116
Names & synonyms
17727-74-11,4-Diamino-5,8-dihydroxy-2-(phenylthio)anthraquinone1,4-Diamino-5,8-dihydroxy-2-(phenylthio)anthracene-9,10-dioneEINECS 241-722-81,4-diamino-5,8-dihydroxy-2-phenylsulfanylanthracene-9,10-dionePUHVZLBTWPOIFZ-UHFFFAOYSA-NDTXSID40170276NS000258451,4-diamino-5,8-dihydroxy-2-(phenylsulfanyl)anthracene-9,10-dione1,4-Diamino-5,8-dihydroxy-2-(phenylthio)-9,10-anthracenedione
Database identifiers
- CAS
17727-74-1- PubChem CID
- 87271
- DTXSID
DTXSID40170276- EC Number
- 241-722-8
- Nikkaji
- J287.136J
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 597
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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