ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3187310
CHEMBL3187310
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H18ClNO2

Additional synonyms for CHEMBL3187310 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].CC(=C)C(=O)OCC[N+](C)(C)C
Standard InChI InChI=1S/C9H18NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h1,6-7H2, ...
Download InChI
Standard InChI Key RRHXZLALVWBDKH-UHFFFAOYSA-M

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3187310

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
172.3 172.1332 0.81 4 26.3 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.49 -2.49 0 12 0.36

Structural Alerts

There are 10 structural alerts for CHEMBL3187310. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RRHXZLALVWBDKH-UHFFFAOYSA-M
PubChem SID: 144209762

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3187310



ACToR 161107-49-9 114266-87-4 5039-78-1
ChemicalBook CB5666892
eMolecules 505443
EPA CompTox Dashboard DTXSID3027586
FDA SRS PP88R88K3O
IBM Patent System FFCF79868B6D98FCF949661B1F12E080
Mcule MCULE-6057517651
MolPort MolPort-003-932-104
PubChem 78738
PubChem: Thomson Pharma 14773231
SureChEMBL SCHEMBL15954

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