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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL178018
CHEMBL178018
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H7ClO3

Additional synonyms for CHEMBL178018 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)COc1ccc(Cl)cc1
Standard InChI InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H ...
Download InChI
Standard InChI Key SODPIMGUZLOIPE-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL178018

Alternate Forms of Compound in ChEMBL


CHEMBL178018

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
186.6 186.0084 1.96 3 46.53 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
3.09 - 1.66 -1.99 1 12 0.79

Compound Cross References

ChemSpider ChemSpider:SODPIMGUZLOIPE-UHFFFAOYSA-N
PubChem SID: 144211061 SID: 26757671
Wikipedia 4-Chlorophenoxyacetic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL178018



ACToR 122-88-3
ChEBI 1808
eMolecules 440195
FDA SRS 4EMM3U5P3K
IBM Patent System BDE4C9043F2D57DC03C8FA095308021A
IBM Patents WO2006116150A1 US5852193 WO1997021801A2 US7530196 US3948950 US5185341 WO1993019599A1 WO2003090691A2 WO2008020872A2 US5136106 US20070105841 EP0360750A2 WO2010103040A1 WO2010030395A2 US6872834 US4314840 EP1385852A1 US5872137 US4197114 EP1049682A1 US6849633 US20100311594 US20080207452 WO1999014185A1 US20060199788 US20080113968 US6635632 US5580893 US20090093366 US5608143 EP0514776B1 US20050026903 US6214987 US20040087573 EP2031966A2 US20070179060 EP0279433B1 EP1399492B1 EP0674715B2 US5502271 US20090203647 US20030229075 US4116969 US20100151061 US7655597 US6949540 EP1135138A2 WO2003091403A2 WO2008139402A2 WO2009130281A1 US20080103135 EP2205582A1 EP1250340A1 US4425352 WO2001074813A2 EP1432308B1 US20030207879 WO2006062845A2 US7056709 US3980687 WO2001046199A1 WO2001064859A1 US6440966 US20060005273 US6365007 EP1684752A1 EP1633719A2 US20100160645 EP1789091B1 US4720576 US6057459 US5994377 US20050153357 US5152827 US20100130421 US20090270446 EP0060429A1 EP2073850B1 US20100174084 WO1996026933A1 WO2002056885A1 US20020184660 WO2008028057A2 WO2009042270A2 US7056862 US4473392 US4491466 US7432273 US5780642 WO2009153771A1 WO1995000493A1 US7579332 US20050020565 EP1819229A2 EP1776010A2 WO2001082684A1 EP1558724A2 US20090291921 US20050096362 US20050250792
KEGG Ligand C07088
Mcule MCULE-9539789488
MolPort MolPort-000-183-505
Nikkaji J2.495C
PubChem 26229
PubChem: Thomson Pharma 15195265
SureChEMBL SCHEMBL40485

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