Natural Product: ENC000022

NPs Basic Information

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Name
Chloroacetic acid
Molecular Formula C2H3ClO2
IUPAC Name*
2-chloroacetic acid
SMILES
C(C(=O)O)Cl
InChI
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKey
FOCAUTSVDIKZOP-UHFFFAOYSA-N
Synonyms
chloroacetic acid; Monochloroacetic acid; 79-11-8; 2-chloroacetic acid; Chloracetic acid; Chloroethanoic acid; Acetic acid, chloro-; Acide chloracetique; Monochloroethanoic acid; Monochloracetic acid; Monochloorazijnzuur; Monochloressigsaeure; Acidomonocloroacetico; Chloroacetic acid, solid; Chloroacetic; 2-chloro-acetic acid; Acide monochloracetique; Chloroacetic acid [BSI:ISO]; Acetic acid, 2-chloro-; .alpha.-Chloroacetic acid; Acide chloroacetique; Kyselina chloroctova; Monochloorazijnzuur [Dutch]; Acide chloracetique [French]; Kyselina chloroctova [Czech]; Monochloressigsaeure [German]; Acide chloroacetique [French]; alpha-Chloroacetic acid; 2-chloro-ethanoic acid; Acidomonocloroacetico [Italian]; Acide monochloracetique [French]; Chloroacetic acid, molten; Monochloroacetic acid [BSI:ISO]; NSC 142; Acide chloracetique [ISO-French]; Chloroacetic acid (80% or less); NCI-C60231; chloro-acetic acid; Acetocaustin (TN); CH2ClCOOH; monochloro acetic acid; CHLOROACETIC-ACID; Monochloracetic acidacide monochloracetique; Chloroacetic acid, liquid; CHEBI:27869; NSC-142; 5GD84Y125G; MFCD00002683; CHLOROACETIC ACID CRYSTALLINE; Chloroacetic acid, molten [UN3250] [Poison]; Chloroacetic acid, solid [UN1751] [Poison]; Acetocaustin; Caswell No. 179B; sJPhLQDIKTp@; CCRIS 2117; HSDB 939; EINECS 201-178-4; UN1750; UN1751; UN3250; EPA Pesticide Chemical Code 279400; BRN 0605438; CHLOROACETIC ACID, ACS; UNII-5GD84Y125G; cloroacetic acid; AI3-25035; chloro acetic acid; a-chloroacetic acid; R3W; ClCH2COOH; monochloro-acetic acid; alpha-chloro-acetic acid; Chloroacetic acid, 99%; DSSTox_CID_901; Chloroacetic acid, solid [UN1751] [Poison]; bmse000367; WLN: QV1G; Chloroacetic acid, molten [UN3250] [Poison]; EC 201-178-4; Chloroacetic acid, >=99%; DSSTox_RID_75855; NCIOpen2_002217; DSSTox_GSID_20901; 4-02-00-00474 (Beilstein Handbook Reference); MLS001065621; BIDD:ER0630; CHEMBL14090; CHLOROACETIC ACID [MI]; NSC142; CHLOROACETIC ACID [ISO]; Chloroacetic acid, solid (dot); CHLOROACETIC ACID [HSDB]; CHLOROACETIC ACID [INCI]; DTXSID4020901; FOCAUTSVDIKZOP-UHFFFAOYSA-; CHLOROACETIC ACID [VANDF]; BCP20585; NSC42970; STR00326; ZINC3860254; Tox21_201114; BBL037260; LMFA01090068; MONOCHLOROACETIC ACID [VANDF]; NSC-42970; STL197882; Chloroacetic acid, analytical standard; MONOCHLOROACETIC ACID [MART.]; AKOS000118920; MONOCHLOROACETIC ACID [WHO-DD]; UN 1751; CAS-79-11-8; NCGC00091473-01; NCGC00091473-02; NCGC00091473-03; NCGC00258666-01; SMR000568484; Chloroacetic acid, for synthesis, 99.0%; Chloroacetic acid, ACS reagent, >=99.0%; Chloroacetic acid, purum, >=97.0% (T); Chloroacetic acid, puriss., >=99.0% (T); EN300-16767; C06755; D07677; Chloroacetic acid, JIS special grade, >=99.0%; Q409013; J-520023; Chloroacetic acid, PESTANAL(R), analytical standard; F2190-0289; Chloroacetic acid 1000 microg/mL in Methyl-tert-butyl ether
CAS 79-11-8
PubChem CID 300
ChEMBL ID CHEMBL14090
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Alpha-halocarboxylic acid
          • Direct Parent: Alpha-halocarboxylic acid

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 94.5 ALogp: 0.2
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.486

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.653 MDCK Permeability: 0.00126743
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.842 Plasma Protein Binding (PPB): 33.91%
Volume Distribution (VD): 0.254 Fu: 67.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.114
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.237
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.045

ADMET: Excretion

Clearance (CL): 7.903 Half-life (T1/2): 0.901

ADMET: Toxicity

hERG Blockers: 0.113 Human Hepatotoxicity (H-HT): 0.052
Drug-inuced Liver Injury (DILI): 0.192 AMES Toxicity: 0.441
Rat Oral Acute Toxicity: 0.965 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.853 Carcinogencity: 0.304
Eye Corrosion: 0.997 Eye Irritation: 0.989
Respiratory Toxicity: 0.983
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000058 0.467 D0M8AB 0.467
ENC000677 0.368 D04CRL 0.357
ENC000018 0.368 D02FLB 0.333
ENC000009 0.357 D0EP8X 0.318
ENC000351 0.333 D02KJX 0.292
ENC000031 0.333 D06VNK 0.292
ENC000639 0.318 D02UDJ 0.273
ENC000288 0.294 D0G4JI 0.263
ENC000148 0.294 D09PUL 0.263
ENC000445 0.292 D0P0QK 0.261
*Note: the compound similarity was calculated by RDKIT.