Mrv1533009301517312D          

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.1607 5.575 0 0
M  V30 2 Cl 8.0591 12.5619 0 0
M  V30 3 O 11.4964 6.345 0 0
M  V30 4 O 16.8314 3.2648 0 0
M  V30 5 N 7.4954 5.575 0 0
M  V30 6 N 4.8279 4.0348 0 0
M  V30 7 C 6.1617 6.345 0 0
M  V30 8 C 7.4954 4.0348 0 0
M  V30 9 C 6.1617 3.2648 0 0
M  V30 10 C 4.8279 5.575 0 0
M  V30 11 C 8.8291 6.345 0 0
M  V30 12 C 3.4944 3.2648 0 0
M  V30 13 C 10.1629 5.575 0 0
M  V30 14 C 2.1607 4.0348 0 0
M  V30 15 C 3.4944 1.7248 0 0
M  V30 16 C 12.8303 5.575 0 0
M  V30 17 C 14.1641 6.345 0 0
M  V30 18 C 14.1641 7.885 0 0
M  V30 19 C 12.8303 4.0348 0 0
M  V30 20 C 0.8269 3.2648 0 0
M  V30 21 C 2.1607 0.9548 0 0
M  V30 22 C 15.4976 5.575 0 0
M  V30 23 C 14.1641 3.2648 0 0
M  V30 24 C 15.4976 8.655 0 0
M  V30 25 C 12.8303 8.655 0 0
M  V30 26 C 15.4976 4.0348 0 0
M  V30 27 C 0.8269 1.7248 0 0
M  V30 28 C 14.1641 1.7248 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 14
M  V30 2 1 3 13
M  V30 3 1 3 16
M  V30 4 1 4 26
M  V30 5 1 5 7
M  V30 6 1 5 8
M  V30 7 1 5 11
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 12
M  V30 11 1 7 10
M  V30 12 1 8 9
M  V30 13 1 11 13
M  V30 14 1 12 14
M  V30 15 2 12 15
M  V30 16 2 14 20
M  V30 17 1 15 21
M  V30 18 2 16 17
M  V30 19 1 16 19
M  V30 20 1 17 18
M  V30 21 1 17 22
M  V30 22 1 18 24
M  V30 23 1 18 25
M  V30 24 2 19 23
M  V30 25 1 20 27
M  V30 26 2 21 27
M  V30 27 2 22 26
M  V30 28 1 23 26
M  V30 29 1 23 28
M  V30 END BOND
M  V30 END CTAB
M  END
> <DTXSID>
DTXSID20146095

> <CAS.RN>
103840-42-2

> <PREFERRED.NAME>
Phenol, 4-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethoxy)-2-methyl-5-(1-methylethyl)-, monohydrochloride

> <IUPAC.NAME>
4-{2-[4-(2-Chlorophenyl)piperazin-1-yl]ethoxy}-2-methyl-5-(propan-2-yl)phenol--hydrogen chloride (1/1)

> <MOLECULAR.FORMULA>
C22H30Cl2N2O2

> <MONOISOTOPIC.MASS>
424.168434

> <AVERAGE.MASS>
425.39

> <SMILES>
Cl.CC(C)C1=C(OCCN2CCN(CC2)C2=CC=CC=C2Cl)C=C(C)C(O)=C1

> <INCHI.KEY>
XBGCDGPMSORILC-UHFFFAOYSA-N

> <BCF.AVERAGE.EXP>
-

> <BCF.MEDIAN.EXP>
-

> <BCF.RANGE.EXP>
-

> <BCF.AVERAGE.PRED>
169.53560000000002

> <BCF.MEDIAN.PRED>
159.588

> <BCF.RANGE.PRED>
18.8228to330.196

> <BCF.RESULT.UNIT>
-

> <NICEATM.BIOCONCENTRATIONFACTOR.RAW>
18.8228

> <NICEATM.BIOCONCENTRATIONFACTOR.MEAN>
18.8228

> <NICEATM.BIOCONCENTRATIONFACTOR.MEDIAN>
18.8228

> <NICEATM.BIOCONCENTRATIONFACTOR.MIN>


> <NICEATM.BIOCONCENTRATIONFACTOR.MAX>


> <NICEATM.BIOCONCENTRATIONFACTOR.RESULT.UNIT>
-

> <NICEATM.BIOCONCENTRATIONFACTOR.RESULT.TYPE>
predicted

> <TEST.BIOCONCENTRATIONFACTOR.RAW>
159.588

> <TEST.BIOCONCENTRATIONFACTOR.MEAN>
159.588

> <TEST.BIOCONCENTRATIONFACTOR.MEDIAN>
159.588

> <TEST.BIOCONCENTRATIONFACTOR.MIN>


> <TEST.BIOCONCENTRATIONFACTOR.MAX>


> <TEST.BIOCONCENTRATIONFACTOR.RESULT.UNIT>
-

> <TEST.BIOCONCENTRATIONFACTOR.RESULT.TYPE>
predicted

> <OPERA.BIOCONCENTRATIONFACTOR.RAW>
330.196

> <OPERA.BIOCONCENTRATIONFACTOR.MEAN>
330.196

> <OPERA.BIOCONCENTRATIONFACTOR.MEDIAN>
330.196

> <OPERA.BIOCONCENTRATIONFACTOR.MIN>


> <OPERA.BIOCONCENTRATIONFACTOR.MAX>


> <OPERA.BIOCONCENTRATIONFACTOR.RESULT.UNIT>
-

> <OPERA.BIOCONCENTRATIONFACTOR.RESULT.TYPE>
predicted

$$$$