Chloroacetic acid

Details

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Internal ID 90ab272e-9ce8-4daf-a93c-0a15204f1818
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acids
IUPAC Name 2-chloroacetic acid
SMILES (Canonical) C(C(=O)O)Cl
SMILES (Isomeric) C(C(=O)O)Cl
InChI InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChI Key FOCAUTSVDIKZOP-UHFFFAOYSA-N
Popularity 4,182 references in papers

Physical and Chemical Properties

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Molecular Formula C2H3ClO2
Molecular Weight 94.50 g/mol
Exact Mass 93.9821570 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 0.20

Synonyms

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Monochloroacetic acid
79-11-8
2-chloroacetic acid
Chloracetic acid
Chloroethanoic acid
Acetic acid, chloro-
Acide chloracetique
Monochloroethanoic acid
Monochloracetic acid
Monochloorazijnzuur
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Chloroacetic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1963 P16473 Thyroid stimulating hormone receptor 31622.8 nM
31622.8 nM
Potency
Potency
via CMAUP
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.68% 96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Rauvolfia verticillata

Cross-Links

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PubChem 300
NPASS NPC158994
ChEMBL CHEMBL14090