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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL462547
CHEMBL462547
Compound Name URETHANE
ChEMBL Synonyms URETHAN | URETHANE | ETHYL CARBAMATE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names
Molecular Formula C3H7NO2

Additional synonyms for CHEMBL462547 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N
Standard InChI InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
Standard InChI Key JOYRKODLDBILNP-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL462547

Molecule Features

CHEMBL462547 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year
Country United States
Reason

Clinical Data

ClinicalTrials.gov URETHANE
The Cochrane Collaboration URETHANE

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
89.1 89.0477 0.16 2 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
13.58 - -.19 -.19 0 6 0.52

Structural Alerts

There are 1 structural alerts for CHEMBL462547. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JOYRKODLDBILNP-UHFFFAOYSA-N
PubChem SID: 144204951 SID: 144208959 SID: 144210812 SID: 170466651 SID: 26748777
Wikipedia Ethyl_carbamate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL462547



ACToR 121382-27-2 51-79-6 26680-22-8
Brenda 12522 4058 93360
ChEBI 17967
DrugBank DB04827
eMolecules 497148
EPA CompTox Dashboard DTXSID9021427
FDA SRS 3IN71E75Z5
Human Metabolome Database HMDB31219
IBM Patent System 35CB42DFE6E74A6F95085F6A8FB8AD81
KEGG Ligand C01537
LINCS LSM-37020
Mcule MCULE-1776877276
Metabolights MTBLC17967
MolPort MolPort-001-785-624
Nikkaji J2.306J
NMRShiftDB 20096502
PubChem 5641
PubChem: Thomson Pharma 15170405
SureChEMBL SCHEMBL8136
ZINC ZINC000000901020

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