Mrv1652305271900312D          

 10  9  0  0  0  0            999 V2000
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4835

> <DATABASE_NAME>
t3db

> <SMILES>
OCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <INCHI_KEY>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <FORMULA>
C6H15NO3

> <MOLECULAR_WEIGHT>
149.1882

> <EXACT_MASS>
149.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.377970748380932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-1.8801365703333337

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.592488438551062

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115809304716329

> <JCHEM_PKA_STRONGEST_BASIC>
8.439073054943169

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
38.864999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4835

> <NAME>
Triethanolamine

> <CAS>
102-71-6

> <SYNONYMS>
2,2', 2''-Nitrilotriethanol; 2,2',2''-Nitrilotri-Ethanol; 2,2',2''-Nitrilotriethanol; 2,2',2''-Nitrilotris(ethanol); 2,2',2''-Nitrilotris-Ethanol; 2,2',2''-Nitrilotrisethanol; 2,2',2''-Nitrilotris[ethanol]; 2,2',2''-Trihydroxy-Triethylamine; 2,2',2''-Trihydroxytriethylamine; 2,2',2'-Nitrilotriethanol; 2,2',2'-Nitrilotris-Ethanol; 2,2',2-Nitrilotriethanol; 2,2',2-Nitrilotris(ethanol); 2,2',2Quot -Nitrilotriethanol; 2,2'2''-Nitrilotris-Ethanol; 2,2,2-Nitrilotriethanol; 637-39-8 (Unspecified hydrochloride); 7376-31-0 (Unspecified sulfate salt); 7376-31-0 (Unspecified sulphate salt); Alkano; Alkanolamine 244; BTB; Cerumenex; Daltogen; Ethanol, 2,2',2''-nitrilotris-, homopolymer; H3tea; Mobisy; Mobisyl; N(CH2CH2OH)3; Nitrilo-2,2',2''-triethanol; Nitrilo-2,2',2quot -triethanol; Nitrilotriethanol; Nitrilotris(ethanol); Poly(triethanolamine) ether; Sodium isa; Sterolamide; Sting-kill; Tea (amino alcohol); TEOA; Thiofaco T-35; Tri(hydroxyethyl)amine; Triaethanolamin-NG; Triethanolamin; Triethanolamin-NG; Triethanolamine condensate polymer; Triethanolamine homopolymer; Triethylolamine; Trihydroxyethylamine; Trihydroxytriethylamine; Tris(2-Hydroxyethyl) Amine; Tris(2-hydroxyethyl)amine; Tris(b-hydroxyethyl)amine; Tris(beta -hydroxyethyl)amine; Tris(beta-hydroxyethyl)amine; Tris(hydroxyethyl)amine; Trola; Trolamine; Trolamine (NF)

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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