ContaminantDB: Salicylamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:33:25 UTC

Update Date

2016-11-09 01:15:24 UTC

Accession Number

CHEM016478

Identification

Common Name

Salicylamide

Class

Small Molecule

Description

The simplest member of the class of salicylamides derived from salicylic acid.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-Carbamoylphenol	ChEBI
2-Carboxamidophenol	ChEBI
2-Hydroxybenzamide	ChEBI
O-Hydroxybenzamide	ChEBI
OHB	ChEBI
Salicilamida	ChEBI
Salicylamidum	ChEBI
Salicylic acid amide	ChEBI
Salicylate amide	Generator
Salicylamide sulfate	HMDB
Salicylamide, 3H-labeled	HMDB
Salicylamide, monosodium salt	HMDB
Salicylamide, calcium (2:1) salt	HMDB
Salicylamide sodium	HMDB

Chemical Formula

C₇H₇NO₂

Average Molecular Mass

137.136 g/mol

Monoisotopic Mass

137.048 g/mol

CAS Registry Number

65-45-2

IUPAC Name

2-hydroxybenzamide

Traditional Name

salicylamide

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 Key

SKZKKFZAGNVIMN-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-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 Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:32114 )
salicylamides (CHEBI:32114 )
a small molecule (SALICYLAMIDE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.82 g/L	ALOGPS
logP	0.74	ALOGPS
logP	1.17	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.12 m³·mol⁻¹	ChemAxon
Polarizability	13.22 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-4900000000-f5a22e5a4fb556796bd9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-8900000000-701c75263149bd35390b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-4900000000-f5a22e5a4fb556796bd9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00du-8900000000-701c75263149bd35390b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-5900000000-34487b27347166b47c91	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-7910000000-4ceac10899bc2bd84993	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-000i-1900000000-132217380eb9a2784eb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-5900000000-3514f0541f3795f71dbf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0079-0900000000-1332c56ba9ac3ef8d855	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-9100000000-e954a1393b3fa6e55e25	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-7f2d4c95dfd91bbee7f2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-0badfa3dbe56d85736f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00ku-2900000000-7255c4dc6adcdac743f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0079-0900000000-9644e91722b6cf633110	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-00ku-2900000000-c7ad1b72adf39d15c9c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-6900000000-7f24ecf80bd35bb96d6a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-0900000000-bc7caaa9243e4e46391b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0006-9000000000-1388f0ca51c4e75f6b42	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-9100000000-df32b49e057b6a5edd97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-9651135645968dce9b22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-07578727695a08ce800b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9200000000-f09400063d3927823895	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-8040399ca8ae40e84474	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-ef2ddbc13330f45e4bad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-6900000000-9f69f405679b9796ae17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-c655cd261a8c661e33aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-ea12fb3cd63cf537aaa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ukc-9200000000-96adc1ac568629779c05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-60bb0d72d85918c14248	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-6900000000-166f967b97ba1ec9aa9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7c31d3d2a8e030eb4234	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB08797

HMDB ID

HMDB0015687

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14729655

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1650428

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22530891

Salicylamide (CHEM016478)

Structure for CHEM016478: Salicylamide