Mrv1652305271900202D          

 10 12  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
 10  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  8  4  1  0  0  0  0
  7  2  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4834

> <DATABASE_NAME>
t3db

> <SMILES>
C1N2CN3CN1CN(C2)C3

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

> <INCHI_KEY>
VKYKSIONXSXAKP-UHFFFAOYSA-N

> <FORMULA>
C6H12N4

> <MOLECULAR_WEIGHT>
140.1863

> <EXACT_MASS>
140.106196404

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.252881306614109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
0.39213385666666695

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.87696536708769

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
36.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4834

> <NAME>
Metenamine

> <CAS>
100-97-0

> <SYNONYMS>
1,3,5,7-Tetraazaadamantane; 1,3,5,7-Tetraazatricyclo (3.3.1.1(3,7))decane; 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane; 1,3,5,7-Tetraazatricyclo(3.3.1.13,7)decane hydroiodide; 1,3,5,7-Tetraazatricyclo(3.3.1.137)decane; 1,3,5,7-Tetraazatricyclo[3.3.1.1(3,7)]decane; 1,3,5,7-Tetraazatricyclo[3.3.1.13,7 ]decane; 1,3,5,7-Tetraazatricyclo[3.3.1.1~3,7~]decane; Aceto HMT; Aminoform; Aminoformaldehyde; Ammoform; Ammonioformaldehyde; Antihydral; Carin; Cystamin; Cystogen; Duirexol; E239; Ekagom h; Esametilentetramina; Formaldehyde-ammonia 6:4; Formamine; Formin; Formin (heterocycle); Formin (the heterocyclic compound); Grasselerator 102; H.m.t.; Herax UTS; Heterin; HEX; Hexa; Hexa (vulcanization accelerator); Hexa-flo-pulver; Hexaform; Hexaloids; Hexamethylamine; Hexamethylenamine; Hexamethylene tetramine; Hexamethyleneamine; Hexamethylenetetraamine; Hexamethylenetetramine; Hexamethylenetetramine (aliphatic); Hexamethylenetetramine, 8CI; Hexamethylenetetramine, acs; Hexamethylenetetramine-palladium chloride adduct; Hexamethylenetetraminum; Hexamethylentetramin; Hexamethylentetramine; Hexamethylentetraminum; Hexamine; Hexamine (heterocycle); Hexamine silver; Hexaminum; Hexasan; Hexilmethylenamine; HMT; HMTA; Mandelamine; Metenamina; Methamin; Methenamin; Methenamine; Methenamine silver; Methenaminum; Metramine; Naphthamine; Natasol fast orange GR salt; Nocceler H; Preparation af; Resotropin; S 4 (Heterocycle); Sanceler h; Silver methenamine; Tetraazaadamantane; Uramin; Uratrine; Urisol; Uritone; Uro-phosphate; Urodeine; Urotropin; Urotropine; Vesaloin; Vesalvine; Vulkacit H 30; Vulkacit H30; Xametrin; [16]-Adamazane, INN

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

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