ContaminantDB: 2-Iodohippuric acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:32:08 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018787

Identification

Common Name

2-Iodohippuric acid

Class

Small Molecule

Description

A member of the class of benzamides resulting from the formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of glycine.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(2-Iodobenzamido)acetic acid	ChEBI
Iodohippuric acid	ChEBI
N-(2-Iodobenzoyl)glycine	ChEBI
N-(O-Iodobenzoyl)glycine	ChEBI
O-Iodobenzoylglycine	ChEBI
O-Iodohippuric acid	ChEBI
Ortho-iodobenzoylglycine	ChEBI
Ortho-iodohippuric acid	ChEBI
2-(2-Iodobenzamido)acetate	Generator
Iodohippate	Generator
Iodohippic acid	Generator
O-Iodohippate	Generator
O-Iodohippic acid	Generator
Ortho-iodohippate	Generator
Ortho-iodohippic acid	Generator
2-Iodohippate	Generator
2-Iodohippic acid	Generator
I oih	MeSH
Iodobenzoylglycine	MeSH
Sodium iodohippurate	MeSH
O-Iodohippurate, sodium	MeSH
I-oih	MeSH
ortho-Iodohippurate	MeSH
Iodohippurate, sodium	MeSH
radio-Hippuran	MeSH
ortho Iodohippurate	MeSH
I-hippuran	MeSH
radio Hippuran	MeSH
RadioHippuran	MeSH
Sodium O iodohippurate	MeSH
Sodium O-iodohippurate	MeSH
Acid, iodohippuric	MeSH
I hippuran	MeSH
Orthoiodohippurate	MeSH

Chemical Formula

C₉H₈INO₃

Average Molecular Mass

305.071 g/mol

Monoisotopic Mass

304.955 g/mol

CAS Registry Number

147-58-0

IUPAC Name

2-{[hydroxy(2-iodophenyl)methylidene]amino}acetic acid

Traditional Name

{[hydroxy(2-iodophenyl)methylidene]amino}acetic acid

SMILES

OC(=O)CN=C(O)C1=CC=CC=C1I

InChI Identifier

InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)

InChI Key

CORFWQGVBFFZHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoyl
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organohalogen compound
Organoiodide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	0.16 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.17	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60 m³·mol⁻¹	ChemAxon
Polarizability	22.99 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1090000000-f1b78734b89969bf596c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-2039000000-826a27e740a8fb3dc4d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-5092000000-d86aff062c5f4bde9b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ai-9140000000-d7ed4674276ba1de2386	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0029000000-4583f3ce31e2b53bb5f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1369000000-0b5972a019f04382e4d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9580000000-f1d1f1b641f79bbbbaed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0091000000-1124d22730dd57557d2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-995b6a37b0782fca7f51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-2090000000-55e0b06a479805495e3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0292000000-1ec8636c6a4f60b6365c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-0dba40d354fa6a5575e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0910000000-e9c0fbb302f1f979d0b5	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

HMDB0245180

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

Ortho-iodohippurate

Chemspider ID

8295

ChEBI ID

140408

PubChem Compound ID

Not Available

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=711352

2-Iodohippuric acid (CHEM018787)

Structure for CHEM018787: 2-Iodohippuric acid