Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   24.3011  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0142  -10.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1577  -10.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5867  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7287  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8721  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4432  -10.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003801

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCNCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

> <INCHI_KEY>
ZBCBWPMODOFKDW-UHFFFAOYSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.1356

> <EXACT_MASS>
105.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.631840007441813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-1.5730824956666665

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.903482663910026

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.300873044120795

> <JCHEM_PKA_STRONGEST_BASIC>
9.257814453689106

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
27.278

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethanolamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4845

> <NAME>
Diethanolamine

> <CAS>
111-42-2

> <SYNONYMS>
2,2'-Dihydroxydiethylamine; 2,2'-Iminobis; 2,2'-Iminobisethanol; 2,2'-Iminodi-1-ethanol; 2,2'-Iminodiethanol; 2,2'-iminodiethanol; 2,2'Iminobisethanol; 2-(2-Hydroxyethylamino)ethanol; 2-[(2-hydroxyethyl)amino]ethan-1-ol; 2-[(2-Hydroxyethyl)amino]ethanol; Alcohols, C8-16, reaction products with phosphorus oxide (P2O5), compds. with diethanolamine; Aliphatic amine; Amides, coco, N,N-bis(hydroxyethyl), compds. with diethanolamine; Bis(2-hydroxyethyl)amine; Bis(2-hydroxyethyl)tallow amine oxide; Bis(hydroxyethyl)amine; Bis-2-hydroxyethylamine; Boric acid (H3BO3), compd. with 2,2'-iminobis[ethanol]; Coconut oil, reaction products with diethanolamine; Cuprate(3-), [3-[2-[5-(hydroxy-.kappa.O)-4-[2-[1-(hydroxy-.kappa.O)-6-(phenylamino)-3-sulfo-2-naphthalenyl]diazenyl-.kappa.N1]-2-methylphenyl]diazenyl]-1,5-naphthalenedisulfonato(5-)]-, hydrogen, compd. with 2,2'-iminobis[ethanol] (1:3:3); DEA; Di(2-hydroxyethyl)amine; Di(beta-hydroxyethyl)amine; Diaethanolamin; Diethanolamin; Diethylolamine; Dihydroxyethyl tallowamine oxide; Diolamine; Ethanol, 2,2'-iminobis-, N-tallow alkyl derivs.; Ethanol, 2,2'-iminobis-, N-tallow alkyl derivs., N-oxides; Fatty acids, coco, reaction products with diethanolamine; Fatty acids, tall-oil, reaction products with diethanolamine; Fatty acids, vegetable-oil, compds. with diethanolamine; H2dea; Heptanoic acid, compd. with 2,2'-iminobis[ethanol] (1:1); Iminodiethanol; N,N'-Iminodiethanol; N,N-Bis(2-hydroxyethyl)amine; N,N-Di(hydroxyethyl)amine; N,N-Diethanolamine; Neodecanoic acid, compd. with 2,2'-iminobis[ethanol] (1:1); Niax DEOA-LF

> <TYPES>
Organic Compound; Solvent; Amine; Pollutant; Food Toxin; Metabolite; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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