Mrv1652305271900092D          

  7  6  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4901

> <DATABASE_NAME>
t3db

> <SMILES>
NCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2

> <INCHI_KEY>
RPNUMPOLZDHAAY-UHFFFAOYSA-N

> <FORMULA>
C4H13N3

> <MOLECULAR_WEIGHT>
103.1661

> <EXACT_MASS>
103.110947431

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.555529126831402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-aminoethyl)amine

> <ALOGPS_LOGP>
-1.89

> <JCHEM_LOGP>
-1.786846089

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.930150090971555

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
30.593000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylenetriamine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4901

> <NAME>
Diethylenetriamine

> <CAS>
111-40-0

> <SYNONYMS>
(aminoethyl)ethanediamine; 1,4,7-Triazaheptane; 1,5-Diamino-3-azapentane; 2, 2'-Diaminodiethylamine; 2,2'-Diamino-Diethylamine; 2,2'-Diaminodiethylamine; 2,2'-Iminobis(ethanamine); 2,2'-Iminobis-Ethylamine; 2,2'-Iminobisethylamine; 2,2'-Iminodi(ethylamine); 2,2'-Iminodiethylamine; 2,2-Iminodiethylamine; 2-(2-Aminoethylamino)ethylamine; 3-Aza-1,5-diaminopentane; 3-Aza-1,5-pentanediamine; 3-Azapentane-1,5-diamine; Aminoethylethandiamine; Ancamine deta; Barsamide 115; beta ,beta '-diaminodiethylamine; Bis(2-amino-ethyl)-amine; Bis(2-aminoethyl)amine; Bis(beta-aminoethyl)amine; Bis[beta -aminoethyl]amine; ChS-P 1; DETA; Di(2-aminoethyl)amine; DIEN; Diethylene triamine; Diethylenetriamine adduct; Epicure t; Imino-bis-ethylamine; N,N-Bis(2-aminoethyl)amine; N-(2-Aminoethyl)-1,2-Ethanediamine; N-(2-Aminoethyl)-1,2-ethanediamine, 9CI; N-(2-Aminoethyl)-Ethylenediamine; N-(2-Aminoethyl)ethane-1,2-diamine; N-(2-Aminoethyl)ethylenediamine; N1-(2-aminoethyl)-1,2-Ethanediamine; Texacure EA-20

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

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