NAV

Trichloroacetaldehyde

Identification

Generic Name
Trichloroacetaldehyde
DrugBank Accession Number
DB02650
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 147.388
Monoisotopic: 145.909297775
Chemical Formula
C2HCl3O
Synonyms
  • 2,2,2-trichloroacetaldehyde
  • Anhydrous chloral
  • Chloral
  • Tri-chloro-acetaldehyde
  • Trichloroacetaldehyd
  • Trichloroethanal
External IDs
  • UN2075
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aldehyde / Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Carbonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organochloride / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organochlorine compound, aldehyde (CHEBI:48814)
Affected organisms
Not Available

Chemical Identifiers

UNII
FLI06WS32H
CAS number
75-87-6
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

References

General References
Not Available
KEGG Compound
C14866
PubChem Compound
6407
PubChem Substance
46506955
ChemSpider
13863645
RxNav
38574
ChEBI
48814
ChEMBL
CHEMBL27551
ZINC
ZINC000003875479
PDBe Ligand
CLX
Wikipedia
Chloral
PDB Entries
4yas

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-0002-0900000000-aa7bf46f93f9799c80d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-e2f8f8f68aaaaba05103
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-e8586f7cb6944bccee5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-46ad433e90d137028746
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-9600000000-b3af4f3580a0f2e6807b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-29c533a2c6a1b09dedf2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-95.279526
predicted
DarkChem Lite v0.1.0
[M-H]-120.49963
predicted
DeepCCS 1.0 (2019)
[M+H]+96.247926
predicted
DarkChem Lite v0.1.0
[M+H]+122.39505
predicted
DeepCCS 1.0 (2019)
[M+Na]+95.800526
predicted
DarkChem Lite v0.1.0
[M+Na]+130.6619
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44