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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1085707
CHEMBL1085707
Compound Name METHYL CARBAMATE
ChEMBL Synonyms Methyl Carbamate
Max Phase 0
Trade Names
Molecular Formula C2H5NO2

Additional synonyms for CHEMBL1085707 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)N
Standard InChI InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
Standard InChI Key GTCAXTIRRLKXRU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1085707

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
75.1 75.032 -0.19 1 52.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.37 - -.7 -.7 0 5 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL1085707. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GTCAXTIRRLKXRU-UHFFFAOYSA-N
PubChem SID: 144211705
Wikipedia Methyl_carbamate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1085707



ACToR 598-55-0
Brenda 94062 72181
ChEBI 76606
eMolecules 491468
EPA CompTox Dashboard DTXSID8020834
FDA SRS 9WFX634X2T
IBM Patent System 38E3836A0EB9ECAD8F6F170F07CE4B29
KEGG Ligand C19445
Mcule MCULE-4070607369
MolPort MolPort-003-928-496
Nikkaji J1.651I
NMRShiftDB 20208983
PubChem 11722
PubChem: Thomson Pharma 14867123
SureChEMBL SCHEMBL4140
ZINC ZINC000005224857

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