1,2,4-Benzenetricarboxylic acid, ester with 1,2-ethanediol (CHEM014740)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:35:15 UTC
Update Date2016-11-09 01:15:04 UTC
Accession NumberCHEM014740
Identification
Common Name1,2,4-Benzenetricarboxylic acid, ester with 1,2-ethanediol
ClassSmall Molecule
DescriptionThe hydrochloride salt of chlorpromazine.
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochlorideChEBI
2-Chloro-N,N-dimethyl-10H-phenothiazine-10-propanamine monohydrochlorideChEBI
AminazinChEBI
AmpliactilChEBI
ChlorazinChEBI
Chloropromazine monohydrochlorideChEBI
Chlorpromazinium chlorideChEBI
HibernalChEBI
LargactilChEBI
PlegomazinChEBI
PropapheninChEBI
ThorazineChEBI
SonazineKegg
AminazineMeSH
ContominMeSH
ChlorazineMeSH
FenactilMeSH
ChlordelazineMeSH
Hydrochloride, chlorpromazineMeSH
ChlorpromazineMeSH
Chemical FormulaC17H20Cl2N2S
Average Molecular Mass355.325 g/mol
Monoisotopic Mass354.072 g/mol
CAS Registry Number71342-70-6
IUPAC Name[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine hydrochloride
Traditional Namechlorpromazine hydrochloride
SMILESCl.CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2
InChI IdentifierInChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
InChI KeyFBSMERQALIEGJT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassPhenothiazines
Direct ParentPhenothiazines
Alternative Parents
Substituents
  • Phenothiazine
  • Alkyldiarylamine
  • Diarylthioether
  • Aryl thioether
  • Tertiary aliphatic/aromatic amine
  • Para-thiazine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Thioether
  • Organic nitrogen compound
  • Hydrochloride
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0042 g/LALOGPS
logP5.18ALOGPS
logP4.54ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)9.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.76 m³·mol⁻¹ChemAxon
Polarizability35.42 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-03dj-2490000000-f657d52977ea64f6cdccSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-03dj-2490000000-d55dd68ff726c22e6b68Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-2490000000-f657d52977ea64f6cdccSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-2490000000-d55dd68ff726c22e6b68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-e315c8fb08e8c965c841Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-e315c8fb08e8c965c841Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0009000000-e315c8fb08e8c965c841Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-7aef85e217a707e560a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-7aef85e217a707e560a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0009000000-7aef85e217a707e560a9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000026
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChlorpromazine
Chemspider IDNot Available
ChEBI ID3649
PubChem Compound ID6240
Kegg Compound IDC07952
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18968700
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18969944
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20541454
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22527301
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24521912
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6196640