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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL243816
CHEMBL243816
Compound Name 3-HYDROXYBENZALDEHYDE
ChEMBL Synonyms 3-Hydroxybenzaldehyd | 3-Hydroxybenzaldehyde
Max Phase 0
Trade Names
Molecular Formula C7H6O2

Additional synonyms for CHEMBL243816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1cccc(C=O)c1
Standard InChI InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
Standard InChI Key IAVREABSGIHHMO-UHFFFAOYSA-N

Structural Alerts

There are 6 structural alerts for CHEMBL243816. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL243816

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
122.1 122.0368 1.35 1 37.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.24 - 1.26 1.25 1 9 0.57

Compound Cross References

ChemSpider ChemSpider:IAVREABSGIHHMO-UHFFFAOYSA-N
Wikipedia 3-Hydroxybenzaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL243816



ACToR 100-83-4
ChEBI 16207
eMolecules 519571
FDA SRS 8Z2819J40E
IBM Patent System D4E03E0E90F0B9729336F82E10644C69
IBM Patents US20040097581 EP1583759A1 WO2001009682A2 US20070037793 EP0795786B1 US7678156 EP1591117A1 US6150527 WO2007017754A2 US5204242 EP0082376A2 WO2006077039A1 US20020046798 US4229348 EP2092060A1 EP1870419A2 US20090038025 EP2240501A1 EP1365285B1 WO2005123019A1 WO2000015605A2 US4642311 US20070173510 EP1795508A1 WO2010133794A1 US20070276011 WO2003106452A2 US5202326 US7229995 US6627651 US20020185038 US20100004261 EP0000107A1 US4401820 US6610658 WO2003045315A2 EP1509537B9 US7473280 WO2003062252A1 US3933899 WO2008077570A1 WO2003076403A1 EP1115693B1 US6005111 WO2009040149A1 US20070191289 EP1218380A2 US5047163 EP2265544A2 US6743810 EP0759919A1 EP1900393A2 WO2001021602A1 EP2181985A1 US20050123865 EP0541112A1 EP2026754A2 US20080306085 US7772221 WO1999016779A1 WO2009102864A1 US20070015797 WO2002012190A2 US20040092594 US7345085 EP1810957A1 US20080279781 WO2001076693A1 WO2007107516A2 US20070112015 WO2001034552A2 EP0902003B1 US7166749 WO2007071089A1 WO2000042044A1 EP1730099A2 US4954607 US5625060 WO2005034857A2 US20070105863 WO1999025470A1 WO2003061567A2 WO1999055679A1 EP0947498A1 EP1610178A1 EP0595312B1 WO2000026167A1 US20090233902 EP0496640B1 EP0814381B1 US20050250824 US20060040914 WO2004004655A2 EP0628599A1 EP1836179A1 EP1676635A2 WO2009129371A1 EP2050446A1 US4355038 US20050153244
KEGG Ligand C03067
Mcule MCULE-7122569137
MolPort MolPort-000-871-189
Nikkaji J43.313F
NMRShiftDB 10005761
PubChem 101
PubChem: Thomson Pharma 15237762
SureChEMBL SCHEMBL35726
ZINC ZINC00901630

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