ChemFOnt: Showing chemical card for Pentetic acid (CFc000235808)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:07:48 UTC

Chemfont ID

CFc000235808

Molecule Identification

Common Name

Pentetic acid

Definition

pentetic acid, also known as DTPA or complexon V, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. pentetic acid is a drug. Based on a literature review a significant number of articles have been published on pentetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1,4,7,7-Diethylenetriaminepentaacetic acid	ChEBI
[[(Carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]	ChEBI
Complexon V	ChEBI
Diethylenetriamine-N,N,n',n'',n''-pentaacetic acid	ChEBI
Diethylenetriaminepentaacetic acid	ChEBI
Diethylenetriaminepentacetic acid	ChEBI
DTPA	ChEBI
H5dTpa	ChEBI
N,N,N',n'',n''-diethylenetriaminepentaacetic acid	ChEBI
N,N-Bis[2-[bis(carboxymethyl)amino]ethyl]glycine	ChEBI
Pentacarboxymethyldiethylenetriamine	ChEBI
Titriplex V	ChEBI
1,1,4,7,7-Diethylenetriaminepentaacetate	Generator
[[(Carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetate]	Generator
Diethylenetriamine-N,N,n',n'',n''-pentaacetate	Generator
Diethylenetriaminepentaacetate	Generator
Diethylenetriaminepentacetate	Generator
N,N,N',n'',n''-diethylenetriaminepentaacetate	Generator
Pentetate	Generator
Ca-dtpa	MeSH
CaDTPA	MeSH
CaNa-dtpa	MeSH
DETAPAC	MeSH
Diethylenetriamine pentaacetic acid	MeSH
Indium dtpa	MeSH
Indium-dtpa	MeSH
MN-Dtpa	MeSH
Pentaacetic acid, diethylenetriamine	MeSH
Pentacin	MeSH
Pentacine	MeSH
Pentaind	MeSH
Pentetate calcium trisodium	MeSH
Pentetate zinc trisodium	MeSH
Pentetate, calcium trisodium	MeSH
Pentetates	MeSH
Penthanil	MeSH
sn-DTPA	MeSH
Zinc dtpa	MeSH
Zinc-dtpa	MeSH
Calcium trisodium pentetate	MeSH

Chemical Formula

C₁₄H₂₃N₃O₁₀

Average Molecular Weight

393.349

Monoisotopic Molecular Weight

393.138343953

IUPAC Name

2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetic acid

Traditional Name

DTPA

CAS Registry Number

67-43-6

SMILES

OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)

InChI Key

QPCDCPDFJACHGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pentacarboxylic acid (CHEBI:35739 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256284)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.18 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-6.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.094	ChemAxon
pKa (Strongest Basic)	9.59	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	196.22 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	86.45 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256284

DrugBank ID

DBSALT001589

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentetate

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

35739

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pentetic acid (CFc000235808)

MOL for CFc000235808 (Pentetic acid)

3D MOL for CFc000235808 (Pentetic acid)

3D SDF for CFc000235808 (Pentetic acid)

3D-SDF for CFc000235808 (Pentetic acid)

PDB for CFc000235808 (Pentetic acid)

3D PDB for CFc000235808 (Pentetic acid)

SMILES for CFc000235808 (Pentetic acid)

INCHI for CFc000235808 (Pentetic acid)

Structure for CFc000235808 (Pentetic acid)

3D Structure for CFc000235808 (Pentetic acid)