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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL578171
CHEMBL578171
Compound Name BENZYLIC ACID
ChEMBL Synonyms Benzylic Acid
Max Phase 0
Trade Names
Molecular Formula C14H12O3

Additional synonyms for CHEMBL578171 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(O)(c1ccccc1)c2ccccc2
Standard InChI InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6 ...
Download InChI
Standard InChI Key UKXSKSHDVLQNKG-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL578171. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL578171

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
228.2 228.0786 2.39 3 57.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.34 - 2.21 -1.44 2 17 0.85

Compound Cross References

ChemSpider ChemSpider:UKXSKSHDVLQNKG-UHFFFAOYSA-N
Wikipedia Benzilic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL578171



ACToR 76-93-7
BindinDB 81768
ChEBI 39414
eMolecules 479546
FDA SRS 8F6J993XXR
IBM Patent System 8153132FAE02FD05CDBDA6E24FA3F80B
IBM Patents US6859633 EP1341051A1 WO2008115872A1 US7217500 US20050118130 EP1758652A2 EP0876336B1 US20040219448 US20090075208 EP0044729A1 US20100189761 US20020096666 US7282321 US6146534 US20050053858 WO1996016980A1 US4812433 US5668177 US4758584 US4306012 EP0128006A2 EP0739199B1 US5684044 US20090114108 US5308731 US20090130582 US7205357 WO2010103405A2 US6149900 EP2184110A1 US6255403 WO2002048229A2 EP0671162A3 US4126468 US20010009716 WO1994029441A1 US7589045 US20100297546 US5561155 US20040220375 US7720428 EP1603510A2 US7391994 EP1059568B1 EP0808309B1 US20100143473 US20050267150 US20080072779 US7435532 US20090148793 US20090087780 US20060057486 US20070004791 US20100080634 EP2014436A1 EP0566780A1 US3975196 US5589277 US5670541 US5677339 US20090246700 US20030175043 US20060287362 WO1997019055A1 US6441048 US20070247576 EP0908170B1 EP0566780B1 US5554651 EP1333047A1 EP1602354B1 WO2003029373A2 EP0667246A1 WO1999040062A1 US5886041 US20050191581 US4557618 EP1831208A1 EP1398172B1 US20070093317 EP0170063A2 US5780498 US20040259017 US5073566 WO2005121258A1 US7094281 EP1443042B1 US4333930 US4520161 US4931591 US20030124447 WO2007110782A1 EP1329774A2 US5558972 US4335247 US6238615 EP0100745A1 US7585809 US5827846 US7704934
Mcule MCULE-4278216166
Nikkaji J4.188B
NMRShiftDB 10005730
PDBe 0UT
PubChem 6463
PubChem: Thomson Pharma 15439718
SureChEMBL SCHEMBL7066

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