Chemical substance record

Gadobutrol

770691-21-9C₁₈H₃₁GdN₄O₉604.715 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A gadolinium coordination entity consisting of a central Gd(III) atom bound to a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). — ChEBI

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Identity & molecular properties

Source-linked values

CAS number	770691-21-9	ChEBI ↗
Molecular formula	C₁₈H₃₁GdN₄O₉	ChEBI ↗
Molar mass	604.715 g/mol	ChEBI ↗
Monoisotopic mass	605.13321 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:68841	ChEBI ↗

Names & structural identifiers

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Source preferred name

gadobutrol

IUPAC name

rac-[2,2',2''-{10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10)}triacetato(3-)]gadolinium

InChIKey

ZPDFIIGFYAHNSK-YYLIZZNMSA-K

SMILES

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

InChI

InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m0./s1

Names & synonyms

Gadavistgadobutrolumrac-[2,2',2''-{10-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl-kappa(4)N(1),N(4),N(7),N(10)}triacetato(3-)]gadolinium

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

gadolinium coordination entityChEBI parent class · 35730 ↗

Roles recorded in ChEBI

cardiovascular drugantineoplastic agentantirheumatic drugMRI contrast agent

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00165367 mol

Uses 604.715 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 18 atoms

35.75%

Gd

Gadolinium · 1 atom

26.00%

O

Oxygen · 9 atoms

23.81%

N

Nitrogen · 4 atoms

9.27%

H

Hydrogen · 31 atoms

5.17%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

The hyperintense acute reperfusion marker on fluid-attenuated inversion recovery magnetic resonance imaging is caused by gadolinium in the cerebrospinal fluid. ↗Stroke · 2012 Jan · PMID 21980209

Gadobutrol for magnetic resonance imaging of chronic myocardial infarction: intraindividual comparison with gadopentetate dimeglumine. ↗Investigative radiology · 2012 Mar · PMID 22183078

US2007202047 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:68841

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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