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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL465018
CHEMBL465018
Compound Name BENDIOCARB
ChEMBL Synonyms Bendiocarb
Max Phase 0
Trade Names
Molecular Formula C11H13NO4

Additional synonyms for CHEMBL465018 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)Oc1cccc2OC(C)(C)Oc12
Standard InChI InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)1 ...
Download InChI
Standard InChI Key XEGGRYVFLWGFHI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL465018

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
223.2 223.0845 1.48 2 56.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.98 - 1.45 1.45 1 16 0.83

Structural Alerts

There are 2 structural alerts for CHEMBL465018. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11A - CARBAMATES
A11A3 - BENDIOCARB
ChemSpider ChemSpider:XEGGRYVFLWGFHI-UHFFFAOYSA-N
PubChem SID: 144208760 SID: 144211094 SID: 26747757 SID: 26753703 SID: 89854992
Wikipedia Bendiocarb

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL465018



ACToR 22781-23-3
BindingDB 50064618
Brenda 17241
ChEBI 34556
eMolecules 509548
EPA CompTox Dashboard DTXSID9032327
FDA SRS QFH0ZU0A5U
IBM Patent System 479ADBFD924FE2414FB60B546D0CB626
KEGG Ligand C14433
Nikkaji J3.469J
NMRShiftDB 20209682
PubChem 2314
PubChem: Thomson Pharma 15245143
SureChEMBL SCHEMBL22080
ZINC ZINC000002015426

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