ContaminantDB: ACACIA, GUM (ACACIA SENEGAL (L.) WILLD.)

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:51:56 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004568

Identification

Common Name

ACACIA, GUM (ACACIA SENEGAL (L.) WILLD.)

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzen-1-olic acid	Generator
SNAC	ChEMBL
e414	ChEMBL
Salcaprozic acid sodium	Generator
SNAC sodium	MeSH
N-(8-(2-Hydroxybenzoyl)amino)caprylate sodium	MeSH
N-SNAC	MeSH
Sodium N-(8-(2-hydroxybenzoyl)amino)caprylate	MeSH
N-(8-(2-Hydroxybenzoyl)amino)caprylate	MeSH

Chemical Formula

C₁₅H₂₀NNaO₄

Average Molecular Mass

301.318 g/mol

Monoisotopic Mass

301.129 g/mol

CAS Registry Number

9000-01-5

IUPAC Name

sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzen-1-olate

Traditional Name

sodium 2-[(7-carboxyheptyl)-C-hydroxycarbonimidoyl]benzenolate

SMILES

[Na+].OC(=O)CCCCCCC\N=C(/O)C1=CC=CC=C1[O-]

InChI Identifier

InChI=1S/C15H21NO4.Na/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19;/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19);/q;+1/p-1

InChI Key

UOENJXXSKABLJL-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylamides

Alternative Parents

Substituents

Salicylamide
Benzamide
Benzoyl
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
Phenol
Fatty acyl
Fatty acid
Vinylogous acid
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic alkali metal salt
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic sodium salt
Organic salt
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.081 g/L	ALOGPS
logP	2.67	ALOGPS
logP	3.42	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.93	ChemAxon
pKa (Strongest Basic)	4.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.95 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.03 m³·mol⁻¹	ChemAxon
Polarizability	31.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03l0-0390000000-22ac36d40fac9078b229	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1940000000-ea3f262e3980cf5c436a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-7900000000-a2465f51b2a79a27e7d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ik9-0093000000-164eb8f69b883575b920	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-2391000000-8ba350a103e355d2961d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-aaa68e82cda89ef588e5	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

Not Available

HMDB ID

HMDB0304829

FooDB ID

FDB001217

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

Not Available

Chemspider ID

139678

ChEBI ID

Not Available

PubChem Compound ID

158788

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

ACACIA, GUM (ACACIA SENEGAL (L.) WILLD.) (CHEM004568)

Structure for CHEM004568: ACACIA, GUM (ACACIA SENEGAL (L.) WILLD.)