ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL445647
CHEMBL445647
Compound Name 2-Oxoisohexanoate
ChEMBL Synonyms 2-Oxoisohexanoate | alpha-Oxoisohexanoate
Max Phase 0
Trade Names
Molecular Formula C6H10O3

Additional synonyms for CHEMBL445647 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(=O)C(=O)O
Standard InChI InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Standard InChI Key BKAJNAXTPSGJCU-UHFFFAOYSA-N

Structural Alerts

There are 7 structural alerts for CHEMBL445647. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL445647

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
130.1 130.063 1.05 3 54.37 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.65 - .13 -3.58 0 9 0.58

Compound Cross References

ChemSpider ChemSpider:BKAJNAXTPSGJCU-UHFFFAOYSA-N
Wikipedia Alpha-Ketoisocaproic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL445647



ACToR 816-66-0
BindinDB 50390988
ChEBI 48430
DrugBank DB03229
eMolecules 529078
FDA SRS 4GUJ8AH400
Guide to Pharmacology 4656
Human Metabolome Database HMDB00695
IBM Patent System EE6145D87D96996FA6FC46C000840BDE
IBM Patents US20080184910 US4749670 US6258815 US20050042681 EP0977496B1 EP0578388B1 EP1958993A1 US6943190 US20090270460 US5854035 US6586025 US4849345 EP2007206A2 EP0406811A2 US5087472 US20100062973 EP0968198A1 WO2005102301A2 US20080241255 EP1761255A1 EP0048911A2 WO2010141468A1 US20100040608 US4622301 EP1233767A1 EP0711349B1 US4421853 EP2008108A2 EP1568776B1 US5091378 US20090210967 US20070110848 US20100236321 US5525506 US20030073743 EP0316124A2 US6413752 US4020190 US20090270501 US4100293 WO2008108998A2 US20080269117 WO2007053943A1 US20020055500 EP0206904B1 US5234696 US4568666 EP0320118B1 EP1686979A2 US6284914 US5037738 EP0121036A1 US6235481 US6846842 EP0406811A3 EP1957061A1 EP0660706A1 US4880738 WO1993013741A2 WO2009073943A1 EP0408255A1 EP0126974A1 US5194625 WO2006010094A1 EP0599987A1 EP1818053A1 US5712159 EP0637239A1 US4590161 US4978619 EP1747212A2 US5089492 US6699654 EP1740930A2 US20100163720 WO2006009438A2 US6849650 EP1012376A2 WO2008116235A1 US7250278 WO2002000845A1 WO2009033957A1 WO2010148357A1 US20060054290 EP0229614B1 WO2010000839A1 EP1896574A2 EP2076482B1 WO2010062480A2 WO2007056176A2 US5576200 US7833397 EP1922090A2 EP0227545A2 EP2029731A2 WO2004034986A2 EP0376215B1 EP0690841A1 WO2003061550A2 US20100298437
KEGG Ligand C00233
MolPort MolPort-003-938-585
Nikkaji J39.557I
PDBe COI
PubChem 70
PubChem: Thomson Pharma 15218977
SureChEMBL SCHEMBL43491

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