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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182300
CHEMBL3182300
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C2H3ClO2

Additional synonyms for CHEMBL3182300 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)Cl
Standard InChI InChI=1S/C2H3ClO2/c1-5-2(3)4/h1H3
Standard InChI Key XMJHPCRAQCTCFT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182300

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
94.5 93.9822 0.99 0 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .37 .37 0 5 0.42

Structural Alerts

There are 7 structural alerts for CHEMBL3182300. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XMJHPCRAQCTCFT-UHFFFAOYSA-N
PubChem SID: 144208039

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182300



ACToR 79-22-1
eMolecules 490315
EPA CompTox Dashboard DTXSID0024185
FDA SRS RC6VA8OB2N
IBM Patent System 86F907BADDA04447B5750AA726C2F09B D9A79C5CEB78938F2D95359EB76B57AB
Mcule MCULE-8022274771
MolPort MolPort-001-791-964
Nikkaji J3.836I
NMRShiftDB 20052960
PubChem 6586
PubChem: Thomson Pharma 15170422
SureChEMBL SCHEMBL3025
ZINC ZINC000003860600

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/XMJHPCRAQCTCFT-UHFFFAOYSA-N spacer
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