ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121557
CHEMBL121557
Compound Name E637
ChEMBL Synonyms E637
Max Phase 0
Trade Names
Molecular Formula C7H8O3

Additional synonyms for CHEMBL121557 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=C(O)C(=O)C=CO1
Standard InChI InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
Standard InChI Key YIKYNHJUKRTCJL-UHFFFAOYSA-N

Structural Alerts

There are 5 structural alerts for CHEMBL121557. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL121557

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
140.1 140.0473 0.3 1 46.53 NEUTRAL


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
8.38 - .58 .54 0 10 0.57

Compound Cross References

ChemSpider ChemSpider:YIKYNHJUKRTCJL-UHFFFAOYSA-N
PubChem SID: 144211117
Wikipedia Ethyl_maltol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121557



ACToR 4940-11-8
eMolecules 505925
FDA SRS L6Q8K29L05
Human Metabolome Database HMDB31735
IBM Patent System 17BB12D6238FED8B45FC5613C8E7D2C7
IBM Patents WO2010069311A1 EP2114881A1 EP2170841A1 WO2009020483A1 WO2006024024A2 EP1038971B1 EP1863442A2 US20080248167 EP2067404A1 US20090018051 WO2003047531A2 WO2009076131A1 US4229599 US4501762 US6004951 EP0959889B1 US5942217 WO2000030599A1 US6455086 EP1817014A1 US20060222628 US20100029916 US20070088508 US20050113446 US20040191750 US20080033054 US20050037037 WO2004040006A1 WO2010011439A2 WO2008008637A2 US4489009 US20100272655 EP1790635A2 US4196306 US4379754 US7598396 US20080182293 US5298261 US20080275096 WO2007085631A1 WO2010068433A1 US20080279949 US20100267847 WO2006137959A1 US7361376 US20090292142 WO2008124667A1 USRE37534 EP0007673A1 EP1475078A1 US20050220981 US4281177 US4668431 EP2124631A1 WO2008030274A1 EP1797026A1 US4547594 WO2006012379A2 US4247423 US20080234206 US5298525 US20030008046 US4296138 WO2006127684A2 US4539209 EP2100589A1 EP1778247A1 US4429151 US3977419 EP1621200A1 EP0047154A2 WO2006138726A2 WO2002080857A2 EP0032287A1 US20070297993 EP1747186B1 US5981518 US20060111269 EP1966227A1 EP2093225A1 US6803034 US20060258633 WO2004076364A1 EP1492759B1 WO2001017497A1 US20040024011 EP1818057B1 EP0743573A3 WO2000024858A1 EP2263700A1 EP1940834A2 US20080050485 US4320772 WO2005070417A1 WO2006127934A3 US20050075368 US4448713 US20080091018 US4071034 US6673756
MolPort MolPort-003-932-239
Nikkaji J35.389B
PubChem 21059
PubChem: Thomson Pharma 99368821
SureChEMBL SCHEMBL41817
ZINC ZINC00395594

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