Mrv0541 05061309492D
19 20 0 0 0 0 999 V2000
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 2 2 0 0 0 0
5 3 1 0 0 0 0
6 1 2 0 0 0 0
6 4 1 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 2 0 0 0 0
10 4 2 0 0 0 0
11 7 2 0 0 0 0
11 10 1 0 0 0 0
12 8 2 0 0 0 0
12 9 1 0 0 0 0
13 5 1 0 0 0 0
14 6 1 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
18 11 1 0 0 0 0
19 10 1 0 0 0 0
19 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037515
> <DATABASE_NAME>
hmdb
> <SMILES>
BrC1=CC(Br)=C(OC2=CC(Br)=CC(Br)=C2Br)C(Br)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6O/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4H
> <INCHI_KEY>
OJMHGSMSQZEBFH-UHFFFAOYSA-N
> <FORMULA>
C12H4Br6O
> <MOLECULAR_WEIGHT>
643.584
> <EXACT_MASS>
637.536240632
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
38.56388902978298
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3,5-tribromo-2-(2,3,5-tribromophenoxy)benzene
> <ALOGPS_LOGP>
6.96
> <JCHEM_LOGP>
8.086048751
> <ALOGPS_LOGS>
-6.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-9.332557644484144
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
98.03560000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3,5-tribromo-2-(2,3,5-tribromophenoxy)benzene
> <JCHEM_VEBER_RULE>
1
$$$$