ContaminantDB: Aminohippuric acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:37:06 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016561

Identification

Common Name

Aminohippuric acid

Class

Small Molecule

Description

The glycine amide of 4-aminobenzoic acid. Its sodium salt is used as a diagnostic aid to measure effective renal plasma flow (ERPF) and excretory capacity.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aminohippuric acid	ChEBI
N-(p-Aminobenzoyl)aminoacetic acid	ChEBI
N-(p-Aminobenzoyl)glycine	ChEBI
N-(Para-aminobenzoyl)glycine	ChEBI
p-Aminohippurate	ChEBI
PAH	ChEBI
Paha	ChEBI
Para-aminohippuric acid	ChEBI
Paraaminohippuric acid	ChEBI
p-Aminohippuric acid	Kegg
Aminohippate	Generator
Aminohippic acid	Generator
N-(p-Aminobenzoyl)aminoacetate	Generator
Para-aminohippate	Generator
Para-aminohippic acid	Generator
Paraaminohippate	Generator
Paraaminohippic acid	Generator
p-Aminohippate	Generator
p-Aminohippic acid	Generator
4-Aminohippate	Generator
4-Aminohippic acid	Generator
4-Aminohippurate	HMDB
Aminohippurate	HMDB
Chlorphentermine	HMDB
N-(4-Aminobenzoyl)glycine	HMDB
Nefrotest	HMDB
Para-aminohippurate	HMDB
Aminohippurate sodium	HMDB
Sodium para-aminohippurate	HMDB
Sodium, aminohippurate	HMDB
p Aminohippurate	HMDB
Para-aminohippurate, sodium	HMDB
Para aminohippuric acid	HMDB
4 Aminohippuric acid	HMDB
Nephrotest	HMDB
Sodium para aminohippurate	HMDB
p Aminohippuric acid	HMDB
4-Aminohippuric acid	ChEBI

Chemical Formula

C₉H₁₀N₂O₃

Average Molecular Mass

194.187 g/mol

Monoisotopic Mass

194.069 g/mol

CAS Registry Number

61-78-9

IUPAC Name

2-[(4-aminophenyl)formamido]acetic acid

Traditional Name

aminohippurate

SMILES

NC1=CC=C(C=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

InChI Key

HSMNQINEKMPTIC-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
Aminobenzamide
Aminobenzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Amine
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:104011 )

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	3.13 g/L	ALOGPS
logP	0	ALOGPS
logP	-1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	4.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.82 m³·mol⁻¹	ChemAxon
Polarizability	19.13 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 - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0006-0910000000-d6e2bf0631a469ca607b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-3900000000-454a970609f4250f1022	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-0910000000-d6e2bf0631a469ca607b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-13545b50126e3469611d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-5930000000-96c158cb0933998c6b3e	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0f77-2900000000-a8b8a25d88057ce84dd4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00di-2900000000-010a61221aacb1a4cd70	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-02fx-9200000000-507831f6ef0e0b10b17a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-5507cabf47dd4ffa240e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-9100000000-c8d97f1cc97cffcbe56f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-395b484545b8358e9937	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-fe5d8f1224f0bd9ade27	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-9000000000-ccbc2ae9fc7edc68395f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-00di-0900000000-bcd0e15e018677f4d5ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3900000000-53a86daaf93d39923f6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-00di-0900000000-50659a062cb251ecd11d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006x-9600000000-b0f0d35bf4f1f7ac6cab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-3af1801b411555af00c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-0900000000-886d3df0d88886b514f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-1900000000-017f11bcb65dee99bf7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9400000000-7ee96554ee69d820a99c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-fea9a305d118ff5d8f9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-4180dbe6449997335b79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9200000000-6c147308d50977004a22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-c1f1f8223fde58be726f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-e900ce261e7b036f230a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-575f1135c946d9802884	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-2900000000-30ea092962a8f3debe62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-11054566f6cbc98039dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-eef4c1f804c025cbb978	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
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum