Trichloroacetaldehyde

Identification

Name
Trichloroacetaldehyde
Accession Number
DB02650  (EXPT00949)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 2,2,2-trichloroacetaldehyde
  • Anhydrous chloral
  • Chloral
  • Tri-chloro-acetaldehyde
  • Trichloroacetaldehyd
  • Trichloroethanal
External IDs
UN2075
Categories
Not Available
UNII
FLI06WS32H
CAS number
75-87-6
Weight
Average: 147.388
Monoisotopic: 145.909297775
Chemical Formula
C2HCl3O
InChI Key
HFFLGKNGCAIQMO-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H
IUPAC Name
2,2,2-trichloroacetaldehyde
SMILES
[H]C(=O)C(Cl)(Cl)Cl

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C14866
PubChem Compound
6407
PubChem Substance
46506955
ChemSpider
13863645
ChEBI
48814
ChEMBL
CHEMBL27551
HET
CLX
Wikipedia
Chloral
PDB Entries
4yas

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.15 mg/mLALOGPS
logP1.38ALOGPS
logP1.37ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.23 m3·mol-1ChemAxon
Polarizability10.43 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9971
Blood Brain Barrier+0.991
Caco-2 permeable+0.6527
P-glycoprotein substrateNon-substrate0.8876
P-glycoprotein inhibitor INon-inhibitor0.9806
P-glycoprotein inhibitor IINon-inhibitor0.9577
Renal organic cation transporterNon-inhibitor0.9265
CYP450 2C9 substrateNon-substrate0.8293
CYP450 2D6 substrateNon-substrate0.7038
CYP450 3A4 substrateNon-substrate0.7312
CYP450 1A2 substrateNon-inhibitor0.596
CYP450 2C9 inhibitorNon-inhibitor0.8984
CYP450 2D6 inhibitorNon-inhibitor0.9527
CYP450 2C19 inhibitorNon-inhibitor0.7477
CYP450 3A4 inhibitorNon-inhibitor0.947
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9306
Ames testAMES toxic0.9107
CarcinogenicityCarcinogens 0.6976
BiodegradationNot ready biodegradable0.7948
Rat acute toxicity2.4796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9679
hERG inhibition (predictor II)Non-inhibitor0.9542
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-01q9-9500000000-eedc44e9ee3b1422c7a1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Organochlorides
Sub Class
Not Available
Direct Parent
Organochlorides
Alternative Parents
Organic oxides / Hydrocarbon derivatives / Alkyl chlorides / Aldehydes
Substituents
Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organochloride / Carbonyl group / Alkyl halide / Alkyl chloride / Aldehyde / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organochlorine compound, aldehyde (CHEBI:48814)

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:22