Mrv0541 02241214322D
19 20 0 0 0 0 999 V2000
-1.2309 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0555 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2309 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 -0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2377 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8212 1.4280 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.8281 1.4280 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.4678 -1.4280 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 -1.4280 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016606
> <DATABASE_NAME>
foodb
> <SMILES>
BrC1=CC(Br)=C(Br)C=C1OC1=CC(Br)=C(Br)C=C1Br
> <INCHI_IDENTIFIER>
InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H
> <INCHI_KEY>
RZXIRSKYBISPGF-UHFFFAOYSA-N
> <FORMULA>
C12H4Br6O
> <MOLECULAR_WEIGHT>
643.584
> <EXACT_MASS>
637.536240632
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
38.56033776915717
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,4-tribromo-5-(2,4,5-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>
-9.149837776721133
> <JCHEM_POLAR_SURFACE_AREA>
9.23
> <JCHEM_REFRACTIVITY>
98.03560000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.39e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB016606
> <GENERIC_NAME>
2,2',4,4',5,5'-Hexabromodiphenyl ether
$$$$