Chemical identity

2,2',2''-(1,4,7,10-Tetraazacyclododecane-1,4,7-Triyl)Triacetic Acid

CAS 114873-37-9 · C14H26N4O6

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-02149
PubChem CID107830
Name2,2',2''-(1,4,7,10-Tetraazacyclododecane-1,4,7-Triyl)Triacetic Acid
CAS RN114873-37-9
Molecular formulaC14H26N4O6
Molecular weight346.38 g/mol
IUPAC name1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic Acid
InChIKeyHHLZCENAOIROSL-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 107830
Two-dimensional chemical structure of 2,2',2''-(1,4,7,10-Tetraazacyclododecane-1,4,7-Triyl)Triacetic Acid, CAS 114873-37-9
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines1
Tertiary amines3
N-methyl amine sites0
SMILESC1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O
InChINot listed
Formula from structureC14H26N4O6
Molecular weight from structure346.38 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 2,2',2''-(1,4,7,10-Tetraazacyclododecane-1,4,7-Triyl)Triacetic Acid with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from 2,2',2''-(1,4,7,10-Tetraazacyclododecane-1,4,7-Triyl)Triacetic Acid, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C14H25N5O7
Candidate SMILES
O=NN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 114873-37-9 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 114873-37-9 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Gadoteridol

View API and impurity family

Other names

  • 1,4,7-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane
  • 114873-37-9
  • 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid
  • A6DV6KJV7Z
  • DTXSID60276042
  • DO3A1Pr
  • DO3A compound
  • RefChem:73025
  • DTXCID60227397
  • 2,2',2''-(1,4,7,10-Tetraazacyclododecane-1,4,7-triyl)triacetic acid
  • 2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic Acid
  • MFCD30532453

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources