Mrv0541 02241204202D          

 21 20  0  0  0  0            999 V2000
    4.1474    0.4420    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9575    0.2861    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4976    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -0.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3077   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6580   -3.1440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4681   -3.2999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1179   -3.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.8889    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9691   -2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7109   -1.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6464   -0.6188    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1141   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  CHG  8   1  -1   2   1   9   1  10  -1  14   1  15  -1  19   1  20  -1
M  END
> <DATABASE_ID>
T3D0265

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

> <INCHI_KEY>
TZRXHJWUDPFEEY-UHFFFAOYSA-N

> <FORMULA>
C5H8N4O12

> <MOLECULAR_WEIGHT>
316.1366

> <EXACT_MASS>
316.01387174

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
22.46856229170519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.961219707333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4611010401660485

> <JCHEM_POLAR_SURFACE_AREA>
220.19999999999996

> <JCHEM_REFRACTIVITY>
58.50370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentaerythritol tetranitrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0265

> <NAME>
Pentaerythritol tetranitrate

> <CAS>
1978-11-05

> <SYNONYMS>
1,3-Dinitrato-2,2-bis(nitratomethyl)propane; 1-3 Propanediol,2,2-bis(nitroxy)methyl-dinitrate ester; 2,2-Bis((nitrooxy)methyl)-1,3-propanediol dinitrate; 2,2-Bis((nitrooxy)methyl)-1,3-propanediol dinitrate (ester); 2,2-Bis((nitrooxy)methyl)-1,3-propanediol dinitrate ester; 2,2-Bis(Hydroxymethyl)-1,3-propanediol tetranitrate; 2,2-Bisdihydroxymethyl-1,3-propanediol tetranitrate; 2,2-Bis[(nitrooxy)methyl]-1,3-propanediol dinitrate (ester); 3-(Nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate; Angicap; Angitet; Antora; Arcotrate; Baritrate; Cardiacap; CHOT; Corpent; Delt rate-20; Deltrate 20; Deltrate-20; Dilcoran; Dilcoran 80; Dilcoran-80; Dipentrate; Duotrate; El petn; Erinit; Erynitum; Extex; Hasethrol; Kaytrate; Lentrat; Lowetrate; LX 16 (explosive); Martrate 45; Martrate-45; Metranil; Mikardol; Miltrate; Mixture name; Mycardol; Myotrate 10; Neo-corovas; Neopentanetetrayl nitrate; Nexol-e; Nicochloran; Niperyt; Niperyth; Nirason; Nitrin; Nitrinal; Nitrine; Nitrinol; Nitro-riletten; Nitrodex; Nitrolong; Nitropent; Nitropenta; Nitropenta 7W; Nitropentaerythrite; Nitropentaerythritol; Nitropenton; Nitrotalans; Omnitox; Ovadziak; P.E.T.N.; Pen-tetra; Pencard; PENT; Penta; Pentaerithrityl tetranitrate; Pentaerythrite tetranitrate; Pentaerythritol nitrate; Pentaerythritol tetran; Pentaerythritol tetranitrate with D-lactose monohydrate; Pentaerythritol tetranitrate, diluted; Pentaerythritol tetranitric acid; Pentaerythrityl tetranitrate; Pentaerythritylium tetranitricum; Pentafilin; Pentafin; Pentalog; Pentanitrine; Pentanitrol; Pentanitrolum; Pentarit; Pentestan-80; Pentetrate unicelles; Penthrit; Penthrite; Pentitrate; Pentral 80; Pentran; Pentrate; Pentrinat; Pentriol; Pentrite; Pentritol; Pentritol tempules; Pentryate; Pentryate 80; Pergitral; Peridex; Peridex-la; Peritrate; Perityl; PET; PETN; Petn, NF; Prevangor; Quintrate; Rythritol; Subicard; Tanipent; TEN; Tentrate-20; Terpate; Tetranitrate, pentaerythritol; Tetranitropentaerythritol; Tetrasule; Tetrate; Tranite d-lay; Vanguard brand of pentaerythritol tetranitrate; Vasitol; Vaso-80; Vaso-80 unicelies; Vaso-80 Unicelles; Vasodiatol; Vasolat

> <TYPES>
Organic Compound; Explosive Agent; Nitrate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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