1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid

2.1.2 InChI

InChI=1S/C18H34O2.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4-1-7(2-5-9)3-6-10/h9-10H,2-8,11-17H2,1H3,(H,19,20);8-10H,1-6H2

2.1.3 InChI Key

ICLYJLBTOGPLMC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCC=CCCCCCCCC(=O)O.C(CO)N(CCO)CCO

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2717-15-9

2. 2,2',2''-nitrilotriethanol Oleate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₄₉NO₅
Molecular Weight	431.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	21
Exact Mass	431.36107366 g/mol
Monoisotopic Mass	431.36107366 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	289
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Minimum/Potential Fatal Human Dose

2. 2= SLIGHTLY TOXIC. PROBABLE ORAL LETHAL DOSE (HUMANS) IS 5-15 G/KG; BETWEEN 1 PINT AND 1 QUART FOR 70 KG PERSON (150 LB).

Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-276

Triethanolamine Oleate