Mrv0541 09271209292D          
 
 24 25  0  0  0  0            999 V2000
    7.3839   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839   -8.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -9.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -8.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8129   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -7.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694   -9.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -6.9303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   -8.9984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694  -10.2301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -9.8177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -7.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2567   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2567   -8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712   -9.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6856   -8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6856   -8.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712   -7.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9712  -10.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2579  -10.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539  -10.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914   -9.4001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.2566   -8.9134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3915  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  CHG  2  22   1  23  -1
M  END
> <DATABASE_ID>
T3D3896

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC1=C(C=CC(OC2=C(Cl)C=C(C=C2)C(F)(F)F)=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

> <INCHI_KEY>
OQMBBFQZGJFLBU-UHFFFAOYSA-N

> <FORMULA>
C15H11ClF3NO4

> <MOLECULAR_WEIGHT>
361.7

> <EXACT_MASS>
361.032870167

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.337964298065916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.094547035333333

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.968604300532874

> <JCHEM_POLAR_SURFACE_AREA>
64.28

> <JCHEM_REFRACTIVITY>
81.61379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyfluorfen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3896

> <NAME>
Oxyfluorfen

> <CAS>
42874-03-3

> <SYNONYMS>
2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene; 2-Chloro-1-(3-ethoxy-4-nitrophenoxy)-4-trifluoromethylbenzene; 2-Chloro-a,a,a-trifluoro-p-tolyl-3-ethoxy-4-nitrophenyl Ether; 4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene; Galigan; GOAL; GOldate; Hada F; Koltar; Oxyfluoren; Oxyfluorofen; Oxyfluorofene; Oxyflurofen; Oxygold; Zoomer

> <TYPES>
Organic Compound; Organochloride; Organofluoride; Ether; Herbicide; Household Toxin; Synthetic Compound

$$$$