Navigation

CHLOROACETIC ACID

Compound

Name and Classification

ID: CHEMBL14090

Name: CHLOROACETIC ACID

Max Phase:

Preclinical Learn more

Molecular Formula: C2H3ClO2

Molecular Weight: 94.50

Molecule Type: Small molecule

Synonyms and Trade Names:

Chloroacetic acid

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

Click on a chip to see all the compounds that belong to the corresponding source.

Scientific Literature PubChem BioAssays

Alternative Forms

Alternative forms of compound CHEMBL14090

Click the button below to see the parent and its alternative forms in a new page.

Browse All

Parent:

CHEMBL14090

CHLOROACETIC ACID

Alternative Forms:

CHEMBL3186550

---

1 out of 1

Similar Compounds

Compounds similar to CHEMBL14090

Compounds with at least 85% similarity.

Browse All REST Service Call

CHEMBL3186550

Similarity: 100.00

1 out of 1

Activity Charts

Include data from Alt. Forms

Showing data from CHEMBL14090 (CHLOROACETIC ACID) and its 1 alternative forms.

Bioactivity Summary

Total

LogP

Potency

Activity

Log PNalk

Include data from Alt. Forms

Showing data from CHEMBL14090 (CHLOROACETIC ACID) and its 1 alternative forms.

Assay Summary

Total

P - Physicochemical

F - Functional

T - Toxicity

Include data from Alt. Forms

Showing data from CHEMBL14090 (CHLOROACETIC ACID) and its 1 alternative forms.

Target Summary

Total

N/A

Membrane receptor

Transcription factor

Literature

Histogram Settings

Interval Size (1)

Total

Journal:

J Med Chem

Bioorg Med Chem

Items with no Year (1)

The table below displays ChEMBL targets which are predicted to interact with CHLOROACETIC ACID (CHEMBL14090). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHLOROACETIC ACID (CHEMBL14090) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4

Target	Target Pref. Name	Confidence 70%	Confidence 80%	Confidence 90%	Activity Threshold
CHEMBL2902	Dihydrofolate reductase	inactive	inactive	inactive	6
CHEMBL2725	Beta-lactamase	inactive	inactive	both	6
CHEMBL5062	Coagulation factor X	empty	empty	empty	6.5
CHEMBL1947	Thyroid hormone receptor beta-1	inactive	inactive	inactive	7
CHEMBL2157850	Ubiquitin carboxyl-terminal hydrolase 7	inactive	inactive	inactive	6

Calculated Properties

Molecular Weight:

94.50

Molecular Weight (Monoisotopic):

93.9822

AlogP:

0.31

#Rotatable Bonds:

Polar Surface Area:

37.30

Molecular Species:

ACID

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

3.06

CX Basic pKa:

CX LogP:

0.31

CX LogD:

-3.15

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.48

Np Likeness Score:

0.12

Structural Alerts

Alert Set	Priority	Alerts
Glaxo	8	Alert ID: 79048233 Alert Name: R1 Reactive alkyl halides 1 1 out of 1
BMS	7	Alert ID: 80997819 Alert Name: alpha_halo_carbonyl 1 Alert ID: 81238120 Alert Name: primary_halide_sulfate 2 1 - 2 out of 2
Dundee	4	Alert ID: 79587221 Alert Name: alkyl halide 1 1 out of 1
MLSMR	3	Alert ID: 82869271 Alert Name: alkyl halide 1 1 out of 1