9554
  Mrv0541 05151210202D          

 26 25  0  0  0  0            999 V2000
    4.0955    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.8654    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.0404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -1.3885    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -0.1510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.2780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.3721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -1.8010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.2615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    1.6905    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9116    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.2135    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3985

> <DATABASE_NAME>
t3db

> <SMILES>
[H]OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)

> <INCHI_KEY>
SNGREZUHAYWORS-UHFFFAOYSA-N

> <FORMULA>
C8HF15O2

> <MOLECULAR_WEIGHT>
414.0684

> <EXACT_MASS>
413.973702351

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.532617394589508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentadecafluorooctanoic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
5.11283921

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.198616756154693

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
41.6619

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perfluorooctanoic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3985

> <NAME>
Perfluorooctanoic acid

> <CAS>
335-67-1

> <SYNONYMS>
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoic acid; Pentadecafluoro-1-octanoic acid; Pentadecafluoro-N-octanoic acid; Perfluoro-N-octanoic acid; Perfluorocaprylic acid; Perfluoroheptanecarboxylic acid; Perfluorooctanoate; PFOA

> <TYPES>
Organic Compound; Organofluoride; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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