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31089-39-1

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Basic Information
CAS No.: 31089-39-1
Name: 2,2',2''-nitrilotrisethanol, coppersalt
Molecular Structure:
Molecular Structure of 31089-39-1 (2,2',2''-nitrilotrisethanol, coppersalt)
Formula: C6H15CuNO3
Molecular Weight: 210.71832
Synonyms: 2,2,2-nitrilotrisethanol, coppersalt;Copper triethanolamine;2,2,2-Nitrilotriethanol copper salt;2-(bis(2-hydroxyethyl)amino)ethanol: copper(+1) cation;COPPERTRIETHANOLAMINECOMPLEX;2,2,2-Nitrilotrisethanol/copper,(1:x) salt
EINECS: 250-459-8
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Specification

The Ethanol, 2,2',2''-nitrilotri-, copper salt is an organic compound with the formula C6H15CuNO3. The IUPAC name of this chemical is 2-[bis(2-hydroxyethyl)amino]ethanol; copper(1+). With the CAS registry number 31089-39-1, it is also named as ethanol, 2,2',2''-nitrilotris-, copper salt (1:1).

Physical properties about Ethanol, 2,2',2''-nitrilotri-, copper salt are: (1)#H bond acceptors: 4; (2)#H bond donors: 3; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 63.93 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cu].OCCN(CCO)CCO
(2)InChI: InChI=1/C6H15NO3.Cu/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;
(3)InChIKey: HSXKMKJYFOZAIV-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C6H15NO3.Cu/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;
(5)Std. InChIKey: HSXKMKJYFOZAIV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 8gm/kg (8000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C178, 1991.
rat LD50 oral 8gm/kg (8000mg/kg)   Farm Chemicals Handbook. Vol. -, Pg. C178, 1991.