Mrv0541 02241205262D
12 12 0 0 0 0 999 V2000
2.1434 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
M END
> <DATABASE_ID>
T3D1805
> <DATABASE_NAME>
t3db
> <SMILES>
BrN1C(=O)N(Br)C(=O)N(Br)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C3Br3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
> <INCHI_KEY>
ZKWDCFPLNQTHSH-UHFFFAOYSA-N
> <FORMULA>
C3Br3N3O3
> <MOLECULAR_WEIGHT>
365.762
> <EXACT_MASS>
362.748978822
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
19.91406847509375
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tribromo-1,3,5-triazinane-2,4,6-trione
> <ALOGPS_LOGP>
-0.11
> <JCHEM_LOGP>
1.7019904279999998
> <ALOGPS_LOGS>
-2.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
60.93000000000001
> <JCHEM_REFRACTIVITY>
48.5334
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tribromoisocyanuric acid
> <JCHEM_VEBER_RULE>
0
> <T3DB_ID>
T3D1805
> <NAME>
Tribromoisocyanuric acid
> <CAS>
17497-85-7
> <SYNONYMS>
1,3,5-Tribromo-1,3,5-triazinane-2,4,6-trione; 1,3,5-Tribromo-1,3,5-triazine
> <TYPES>
Organic Compound; Organobromide; Industrial/Workplace Toxin; Synthetic Compound
$$$$