ChemFOnt: Showing chemical card for Gadoteric acid (CFc000220552)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:43 UTC

Chemfont ID

CFc000220552

Molecule Identification

Common Name

Gadoteric acid

Definition

Gadoteric acid, also known as gadoterate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Gadoteric acid is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Gadoterate	Generator

Chemical Formula

C₁₆H₂₈GdN₄O₈

Average Molecular Weight

561.67

Monoisotopic Molecular Weight

562.11318

IUPAC Name

1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

Traditional Name

1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraaza-13-gadolinatetracyclo[5.5.1.0^{4,13}.0^{10,13}]tridecane-1,4,7,10-tetraium-13-uide

CAS Registry Number

72573-82-1

SMILES

OC(=O)C[N+]12CC[N+]3(CC(O)=O)CC[N+]4(CC(O)=O)CC[N+](CC(O)=O)(CC1)[Gd-]234

InChI Identifier

InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3

InChI Key

GFSTXYOTEVLASN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240289)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.032 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-2.9	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	0.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.82 m³·mol⁻¹	ChemAxon
Polarizability	40.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0240289

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2342608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Gadoteric acid

METLIN ID

Not Available

PubChem Compound

3085828

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Gadoteric acid (CFc000220552)

MOL for CFc000220552 (Gadoteric acid)

3D MOL for CFc000220552 (Gadoteric acid)

3D SDF for CFc000220552 (Gadoteric acid)

3D-SDF for CFc000220552 (Gadoteric acid)

PDB for CFc000220552 (Gadoteric acid)

3D PDB for CFc000220552 (Gadoteric acid)

SMILES for CFc000220552 (Gadoteric acid)

INCHI for CFc000220552 (Gadoteric acid)

Structure for CFc000220552 (Gadoteric acid)

3D Structure for CFc000220552 (Gadoteric acid)