DOTA (chelator)

DOTA (also known as tetraxetan) is an organic compound with the formula (CH2CH2NCH2CO2H)4. The molecule consists of a central 12-membered tetraaza (i.e., containing four nitrogen atoms) ring. DOTA is used as a complexing agent, especially for lanthanide ions. Its complexes have medical applications as contrast agents and cancer treatments.

DOTA
Names
Preferred IUPAC name
2,2′,2′′,2′′′-(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetic acid
Other names
DotA; Tetraxetan
Identifiers
3D model (JSmol)
ChEBI
ChemSpider
ECHA InfoCard 100.113.833
PubChem CID
UNII
  • InChI=1S/C16H28N4O8/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) N
    Key: WDLRUFUQRNWCPK-UHFFFAOYSA-N N
  • InChI=1/C16H28N4O8/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)
    Key: WDLRUFUQRNWCPK-UHFFFAOYAO
SMILES
  • O=C(O)CN(CC1)CCN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O
  • C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
Properties
C16H28N4O8
Molar mass 404.420 g·mol−1
Appearance White crystalline solid
Hazards
GHS labelling:
Warning
H315, H319, H335
P261, P305+P351+P338
Related compounds
Related compounds
 Cyclen, EDTA
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
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Infobox references
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