Dota (chelator)

C₁₆H₂₈N₄O₈CAS 60239-18-1404.42 g/mol

Open in Covalent MOL file

Carboxylic acid Tertiary amine

Properties

Molecular formula: C₁₆H₂₈N₄O₈
Molar mass: 404.42 g/mol
Exact mass: 404.1907 Da
logP: -2.45Crippen estimate
Polar surface area: 162.2 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 8

Hazards

Warning

H315 Causes skin irritation91.1% of notifiers
H317 May cause an allergic skin reaction17.9% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 56 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

60239-18-1

SMILES

O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1

InChIKey

WDLRUFUQRNWCPK-UHFFFAOYSA-N

InChI

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid
1,4,7,10-Tetraazacyclododecane-N,N′,N′′,N′′′-tetraacetic acid
DOTA
NSC 681107
Tetraxetan
1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane
1,4,7,10-Tetraazacyclodecane-1,4,7,10-tetraacetic acid
2-[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Work with Dota (chelator)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Gadoterate meglumine92943-93-6Salt Gadoteric acid72573-82-1Salt

Similar compounds

Pentetic acid67-43-694 % similar Triethylenetetraminehexaacetic acid869-52-394 % similar Ethylenediaminetetraacetic acid60-00-489 % similar Nitrilotriacetic acid139-13-978 % similar Diammonium EDTA20824-56-076 % similar Piperidin-1-yl-acetic acid3235-67-476 % similar [4-(2-Hydroxy-ethyl)-piperazin-1-yl]-acetic acid124335-65-574 % similar Hydroxyethylethylenediaminetriacetic acid150-39-074 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia