ACJ
  Mrv0541 02241213222D          

 24 25  0  0  0  0            999 V2000
   -3.1834    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -0.7351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   -0.3226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3256   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.7351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -1.1476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.4495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.0206    0.0000 F   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
  2 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
T3D3790

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

> <INCHI_KEY>
NUFNQYOELLVIPL-UHFFFAOYSA-N

> <FORMULA>
C14H7ClF3NO5

> <MOLECULAR_WEIGHT>
361.657

> <EXACT_MASS>
360.996484661

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.436723023977628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.552993254333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0306774571810915

> <JCHEM_PKA_STRONGEST_BASIC>
-9.073820852743893

> <JCHEM_POLAR_SURFACE_AREA>
92.35

> <JCHEM_REFRACTIVITY>
77.65820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acifluorfen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3790

> <NAME>
Acifluorfen

> <CAS>
50594-66-6

> <SYNONYMS>
(sodium salt) scifluorfen; 2-Nitro-5-(2-chloro-4-(trifluoromethyl)phenoxy)benzoic acid; 5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate; 5-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoic acid; 5-(2-Chloro-4-trifluoromethylphenoxy)-2-nitrobenzoic acid; 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid; 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid, 9CI; Acifluorfene; ACJ; Blazer; C14H7ClF3NO5; Carbofluorfen; Scifluorfen; Tackle; Tackle 25

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Food Toxin; Metabolite; Herbicide; Lachrymator; Synthetic Compound

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