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DOTA

CAT: 0572-TRC-D535500-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D535500-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
60239-18-1
Synonyms
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid; 1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane; 1,4,7,10-Tetraazacyclodecane-1,4,7,10-tetraacetic acid; 1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid; DOTA; NSC 681107; Tetraxetan
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
Molecular Formula
C16 H28 N4 O8
Molecular Weight
404.42
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)
Additionnal Information
IUPAC name: 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Dota

DOTA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a copper chelator and a chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.

CAS Number60239-18-1
PubChem CID121841
IUPAC Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC16H28N4O8
Molecular Weight404.42
XLogP-10.6
Topological Polar Surface Area162
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count28
Formal Charge0
Complexity447
SMILES
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
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)
InChIKey
WDLRUFUQRNWCPK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dota
CAS: 60239-18-1
CID: 121841
Formula: C16H28N4O8
MW: 404.42
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.42
XLogP3-10.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass404.19071386
Monoisotopic Mass404.19071386
Topological Polar Surface Area162 Ų
Heavy Atom Count28
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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