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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2020-02-26 21:42:03 UTC
HMDB IDHMDB0015687
Secondary Accession Numbers
  • HMDB15687
Metabolite Identification
Common NameSalicylamide
DescriptionSalicylamide, also known as 2-carbamoylphenol or OHB, belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Its medicinal uses are similar to those of aspirin. Salicylamide is an extremely weak basic (essentially neutral) compound (based on its pKa). It has similar medicinal uses to aspirin.
Structure
Data?1582753323
Synonyms
ValueSource
2-CarbamoylphenolChEBI
2-CarboxamidophenolChEBI
2-HydroxybenzamideChEBI
O-HydroxybenzamideChEBI
OHBChEBI
SalicilamidaChEBI
SalicylamidumChEBI
Salicylic acid amideChEBI
Salicylate amideGenerator
Salicylamide sulfateHMDB
Salicylamide, 3H-labeledHMDB
Salicylamide, monosodium saltHMDB
Salicylamide, calcium (2:1) saltHMDB
Salicylamide sodiumMeSH
Chemical FormulaC7H7NO2
Average Molecular Weight137.136
Monoisotopic Molecular Weight137.047678473
IUPAC Name2-hydroxybenzamide
Traditional Namesalicylamide
CAS Registry Number65-45-2
SMILES
NC(=O)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
InChI KeySKZKKFZAGNVIMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-4-unsubstituted benzenoids
Direct Parent1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point140 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.82 g/LALOGPS
logP0.74ALOGPS
logP1.17ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)8.21ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.12 m³·mol⁻¹ChemAxon
Polarizability13.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
AllCCS[M-H]-ExperimentalNot Available121.9http://allccs.zhulab.cn/database/detail?ID=AllCCS00000807
AllCCS[M+H]+ExperimentalNot Available124.7http://allccs.zhulab.cn/database/detail?ID=AllCCS00000807
DarkChem[M+H]+PredictedNot Available128.05631661259
DarkChem[M-H]-PredictedNot Available122.45331661259

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
Salicylamide,1TMS,#11551.9022https://arxiv.org/abs/1905.12712
Salicylamide,1TMS,#21517.3441https://arxiv.org/abs/1905.12712
Salicylamide,1TBDMS,#11791.6238https://arxiv.org/abs/1905.12712
Salicylamide,1TBDMS,#21765.1841https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-4900000000-f5a22e5a4fb556796bd92017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-8900000000-701c75263149bd35390b2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-4900000000-f5a22e5a4fb556796bd92018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00du-8900000000-701c75263149bd35390b2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-5900000000-34487b27347166b47c912017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-7910000000-4ceac10899bc2bd849932017-10-06View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - , negativesplash10-000i-1900000000-132217380eb9a2784eb02017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-5900000000-3514f0541f3795f71dbf2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0079-0900000000-1332c56ba9ac3ef8d8552021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-9100000000-e954a1393b3fa6e55e252021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-7f2d4c95dfd91bbee7f22021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-0badfa3dbe56d85736f72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-00ku-2900000000-7255c4dc6adcdac743f02021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0079-0900000000-9644e91722b6cf6331102021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-00ku-2900000000-c7ad1b72adf39d15c9c52021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-6900000000-7f24ecf80bd35bb96d6a2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0900000000-bc7caaa9243e4e46391b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0006-9000000000-1388f0ca51c4e75f6b422021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-014i-9100000000-df32b49e057b6a5edd972021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-9651135645968dce9b222021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-07578727695a08ce800b2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0002-9200000000-f09400063d39278238952021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8040399ca8ae40e844742021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-ef2ddbc13330f45e4bad2021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-00di-6900000000-9f69f405679b9796ae172021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-c655cd261a8c661e33aa2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-ea12fb3cd63cf537aaa42016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ukc-9200000000-96adc1ac568629779c052016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-60bb0d72d85918c142482016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-6900000000-166f967b97ba1ec9aa9f2016-08-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7c31d3d2a8e030eb42342016-08-04View Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB08797 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB08797 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08797
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4963
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSalicylamide
METLIN IDNot Available
PubChem Compound5147
PDB IDNot Available
ChEBI ID32114
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available