Mrv1652309272007462D          

  4  3  0  0  0  0            999 V2000
   -1.5400    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    0.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4769

> <DATABASE_NAME>
t3db

> <SMILES>
NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
HZAXFHJVJLSVMW-UHFFFAOYSA-N

> <FORMULA>
C2H7NO

> <MOLECULAR_WEIGHT>
61.0831

> <EXACT_MASS>
61.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.63098407374692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.3155608773333334

> <ALOGPS_LOGS>
1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61009842450122

> <JCHEM_PKA_STRONGEST_BASIC>
9.554610607853252

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
16.2111

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4769

> <NAME>
Ethanolamine

> <CAS>
141-43-5

> <SYNONYMS>
1-Amino-2-hydroxyethane; 2-Amino-1-ethanol; 2-Aminoethanol; 2-Aminoethyl alcohol; 2-Ethanolamine; 2-Hydroxyethanamine; 2-Hydroxyethylamine; Aethanolamin; Aminoethanol; b-Aminoethanol; b-Aminoethyl alcohol; b-Ethanolamine; b-Hydroxyethylamine; beta-Aminoethanol; beta-Aminoethyl alcohol; beta-Ethanolamine; beta-Hydroxyethylamine; Colamine; Envision Conditioner PDD 9020; eta; Ethylolamine; Glycinol; H-Glycinol; MEA; Monoaethanolamin; Monoethanolamine; Olamine

> <TYPES>
Organic Compound; Indicator and Reagent; Amine; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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