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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:35:30 UTC

Update Date

2021-09-26 23:03:08 UTC

HMDB ID

HMDB0251259

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Difloxacin

Description

Difloxacin, also known as marbocyl, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Difloxacin is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Difloxacin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Difloxacin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1572001271616302D          

 29 32  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0251259
     RDKit          3D
Difloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4883    1.6505   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.9564    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.3945   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -0.3963   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.2690    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -0.9952    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -0.3415    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.0180    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -2.4161    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -3.0987    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -2.3667    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.9990    0.2368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -3.0901    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -4.3359    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.3868    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156   -3.0783    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130   -2.4812    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -4.4646    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.0087    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -0.3468    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.0581    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.8464    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    3.2115    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    3.8497    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    5.2117   -0.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    3.1241   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    1.7361   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.7018    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.6351    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.1001   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    2.6343   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    1.7549   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.0395    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.7025   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.2366   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.5363   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.7352    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -4.1614    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -4.9676   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -0.4162    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.3736    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    3.8115    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.6535   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    1.2120   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    1.3619    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    0.2302    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    2.2974   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    2.3289    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 11  6  1  0
 27 21  1  0
 20  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
 10 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
M  END


  Mrv1572001271616302D          

 29 32  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24  1  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251259

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)

> <INCHI_KEY>
NOCJXYPHIIZEHN-UHFFFAOYSA-N

> <FORMULA>
C21H19F2N3O3

> <MOLECULAR_WEIGHT>
399.398

> <EXACT_MASS>
399.13944781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25456139445241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
2.360952248101286

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.637775942053197

> <JCHEM_PKA_STRONGEST_BASIC>
6.453141071823734

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
105.19359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difloxacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251259
     RDKit          3D
Difloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4883    1.6505   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.9564    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.3945   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -0.3963   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.2690    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -0.9952    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -0.3415    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.0180    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -2.4161    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -3.0987    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -2.3667    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.9990    0.2368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -3.0901    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -4.3359    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.3868    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156   -3.0783    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130   -2.4812    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -4.4646    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.0087    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -0.3468    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.0581    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.8464    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    3.2115    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    3.8497    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    5.2117   -0.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    3.1241   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    1.7361   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.7018    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.6351    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.1001   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    2.6343   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    1.7549   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.0395    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.7025   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.2366   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.5363   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.7352    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -4.1614    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -4.9676   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -0.4162    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.3736    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    3.8115    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.6535   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    1.2120   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    1.3619    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    0.2302    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    2.2974   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    2.3289    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 11  6  1  0
 27 21  1  0
 20  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
 10 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
M  END

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       5.335  -4.620   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -0.000   4.620   0.000  0.00  0.00           F+0
HETATM   24  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    4   13                                                       
CONECT    3    5   13                                                       
CONECT    4    2   14                                                       
CONECT    5    3   14                                                       
CONECT    6    8   24                                                       
CONECT    7    9   24                                                       
CONECT    8    6   25                                                       
CONECT    9    7   25                                                       
CONECT   10   15   17                                                       
CONECT   11   18   19                                                       
CONECT   12   16   26                                                       
CONECT   13    2    3   22                                                  
CONECT   14    4    5   26                                                  
CONECT   15   10   18   20                                                  
CONECT   16   12   20   21                                                  
CONECT   17   10   19   23                                                  
CONECT   18   11   15   26                                                  
CONECT   19   11   17   25                                                  
CONECT   20   15   16   27                                                  
CONECT   21   16   28   29                                                  
CONECT   22   13                                                            
CONECT   23   17                                                            
CONECT   24    1    6    7                                                  
CONECT   25    8    9   19                                                  
CONECT   26   12   14   18                                                  
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   21                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0251259
HETATM    1  C1  UNL     1       5.488   1.650  -0.805  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.727   0.956   0.186  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.488  -0.394  -0.293  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.141  -0.396  -0.962  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.148  -0.269   0.081  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.945  -0.995   0.158  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.263  -0.342   0.156  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.463  -1.018   0.230  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.432  -2.416   0.308  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.235  -3.099   0.312  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.938  -2.367   0.236  1.00  0.00           C  
HETATM   12  F1  UNL     1       2.143  -2.999   0.237  1.00  0.00           F  
HETATM   13  C10 UNL     1      -2.652  -3.090   0.382  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.653  -4.336   0.453  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.834  -2.387   0.377  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.116  -3.078   0.454  1.00  0.00           C  
HETATM   17  O2  UNL     1      -6.213  -2.481   0.452  1.00  0.00           O  
HETATM   18  O3  UNL     1      -5.126  -4.465   0.533  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.820  -1.009   0.298  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.639  -0.347   0.226  1.00  0.00           N  
HETATM   21  C14 UNL     1      -2.622   1.058   0.145  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.236   1.846   1.215  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.208   3.212   1.169  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.576   3.850   0.024  1.00  0.00           C  
HETATM   25  F2  UNL     1      -2.560   5.212  -0.054  1.00  0.00           F  
HETATM   26  C18 UNL     1      -2.969   3.124  -1.071  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.990   1.736  -1.006  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.461   0.702   1.115  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.537   1.635   0.595  1.00  0.00           C  
HETATM   30  H1  UNL     1       5.547   1.100  -1.782  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.044   2.634  -1.037  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.558   1.755  -0.467  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.498  -1.040   0.634  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.308  -0.702  -0.973  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.977  -1.237  -1.637  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.094   0.536  -1.589  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.306   0.735   0.096  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.196  -4.161   0.372  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.141  -4.968  -0.351  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.708  -0.416   0.290  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.931   1.374   2.160  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.905   3.812   2.011  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.264   3.654  -1.991  1.00  0.00           H  
HETATM   44  H15 UNL     1      -3.301   1.212  -1.876  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.573   1.362   1.332  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.817   0.230   2.042  1.00  0.00           H  
HETATM   47  H18 UNL     1       3.156   2.297  -0.208  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.769   2.329   1.455  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   28
CONECT    6    7    7   11
CONECT    7    8   37
CONECT    8    9    9   20
CONECT    9   10   13
CONECT   10   11   11   38
CONECT   11   12
CONECT   13   14   14   15
CONECT   15   16   19   19
CONECT   16   17   17   18
CONECT   18   39
CONECT   19   20   40
CONECT   20   21
CONECT   21   22   22   27
CONECT   22   23   41
CONECT   23   24   24   42
CONECT   24   25   26
CONECT   26   27   27   43
CONECT   27   44
CONECT   28   29   45   46
CONECT   29   47   48
END

HMDB0251259
     RDKit          3D
Difloxacin
 48 51  0  0  0  0  0  0  0  0999 V2000
    5.4883    1.6505   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.9564    0.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.3945   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1411   -0.3963   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.2690    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -0.9952    0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -0.3415    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.0180    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -2.4161    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -3.0987    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -2.3667    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -2.9990    0.2368 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -3.0901    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -4.3359    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -2.3868    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156   -3.0783    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2130   -2.4812    0.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -4.4646    0.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.0087    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -0.3468    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.0581    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    1.8464    1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    3.2115    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    3.8497    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    5.2117   -0.0540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    3.1241   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    1.7361   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.7018    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368    1.6351    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    1.1001   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    2.6343   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585    1.7549   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.0395    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -0.7025   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770   -1.2366   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    0.5363   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.7352    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -4.1614    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -4.9676   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -0.4162    0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306    1.3736    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    3.8115    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    3.6535   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013    1.2120   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    1.3619    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    0.2302    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    2.2974   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689    2.3289    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29  2  1  0
 11  6  1  0
 27 21  1  0
 20  8  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
 10 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 28 46  1  0
 29 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Fluoro-1-(4-fluorophenyl)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid	ChEBI
Difloxacine	ChEBI
Difloxacino	ChEBI
Difloxacinum	ChEBI
Marbocyl	Kegg
6-Fluoro-1-(4-fluorophenyl)-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylate	Generator
6-fluoro-1-(4-Fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate	Generator
1-(4-Fluorophenyl)-6-fluoro-7-(4-methyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid	MeSH
1-FFMPOC	MeSH
6-fluoro-1-(4-Fluorophenyl)-7-(4-methyl-1-piperazinyl)-1,4-dihydro-4-quinolone-3-carboxylic acid	MeSH
Dicural	MeSH
Difloxacin	MeSH
Difloxacin hydrochloride	MeSH
6-Fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate	Generator

Chemical Formula

C₂₁H₁₉F₂N₃O₃

Average Molecular Weight

399.398

Monoisotopic Molecular Weight

399.13944781

IUPAC Name

6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

difloxacin

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)

InChI Key

NOCJXYPHIIZEHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Quinoline-3-carboxylic acid
Fluoroquinolone
N-arylpiperazine
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
N-alkylpiperazine
N-methylpiperazine
Fluorobenzene
Halobenzene
Benzenoid
1,4-diazinane
Pyridine
Monocyclic benzene moiety
Piperazine
Aryl halide
Aryl fluoride
Vinylogous amide
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinolines (CHEBI:4537 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251259)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.16	ALOGPS
logP	2.36	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	5.64	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.19 m³·mol⁻¹	ChemAxon
Polarizability	39.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.33	30932474
DeepCCS	[M-H]-	193.972	30932474
DeepCCS	[M-2H]-	227.807	30932474
DeepCCS	[M+Na]+	203.061	30932474
AllCCS	[M+H]+	191.6	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8604 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.94 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	841.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	220.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	146.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	316.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	389.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	434.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	737.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	196.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1123.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	335.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Difloxacin	CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1	3739.7	Standard polar	33892256
Difloxacin	CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1	2817.0	Standard non polar	33892256
Difloxacin	CN1CCN(CC1)C1=C(F)C=C2C(=C1)N(C=C(C(O)=O)C2=O)C1=CC=C(F)C=C1	3712.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Difloxacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1109000000-4084e7c31eb67f3439ec	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difloxacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difloxacin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difloxacin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QTOF , positive-QTOF	splash10-0udi-0013900000-2f0533cdd6722829bba3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QTOF , positive-QTOF	splash10-0udi-0001900000-39559042c9c17f22b056	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QTOF , positive-QTOF	splash10-0udi-0003900000-eeb11a494a85c69cc39d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QTOF , positive-QTOF	splash10-0udi-0037900000-24e9d598116abf61643a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QTOF , positive-QTOF	splash10-0zfs-0196200000-7e5e7b2e464e8cee97c2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QTOF , positive-QTOF	splash10-0udi-0000900000-eb816b59e49880b716fa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-0udi-0000900000-45746cb99dbc2c1e8a5a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-0pc0-0019500000-7c3ad675ae6a4c089ac6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-0f6t-1097400000-e4426c10a3fca116fd72	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-052b-1192000000-dcd995c8456a1135ae84	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-0a6r-2390000000-790df0725e0d72ae05b4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-0a4i-2590000000-91ae82904bc16c72ce22	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-056r-3970000000-3d9a266fce5e4c244a56	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-0a7i-4930000000-6b3e52ca9dd7c42c65ee	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin LC-ESI-QFT , positive-QTOF	splash10-0a7i-7910000000-6721a1b8ea16086eaca1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin 30V, Positive-QTOF	splash10-0udi-0003900000-2cc743130900cdcdc5b7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin 50V, Positive-QTOF	splash10-0udj-0195200000-99f22c3d80f92e6da3c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin 40V, Positive-QTOF	splash10-0udi-0037900000-159d48d5600891305d89	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difloxacin 50V, Positive-QTOF	splash10-0zfs-0196200000-7e5e7b2e464e8cee97c2	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difloxacin 10V, Positive-QTOF	splash10-0udi-0007900000-aeeac85c600b5be79fb2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difloxacin 20V, Positive-QTOF	splash10-0ue9-0009200000-55c2bd2315007114b500	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difloxacin 40V, Positive-QTOF	splash10-00bl-3009000000-485b217a859c234897e4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difloxacin 10V, Negative-QTOF	splash10-0udj-0009000000-d51f4dbfe0421c284d5e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difloxacin 20V, Negative-QTOF	splash10-0udi-0009000000-d7b3b83b358cb63fc3cf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difloxacin 40V, Negative-QTOF	splash10-0560-1159000000-ab81843d5824010ef69f	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11511

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11234

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Difloxacin

METLIN ID

Not Available

PubChem Compound

56206

PDB ID

Not Available

ChEBI ID

4537

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Difloxacin (HMDB0251259)

MOL for HMDB0251259 (Difloxacin)

3D MOL for HMDB0251259 (Difloxacin)

3D SDF for HMDB0251259 (Difloxacin)

3D-SDF for HMDB0251259 (Difloxacin)

PDB for HMDB0251259 (Difloxacin)

3D PDB for HMDB0251259 (Difloxacin)

SMILES for HMDB0251259 (Difloxacin)

INCHI for HMDB0251259 (Difloxacin)

Structure for HMDB0251259 (Difloxacin)

3D Structure for HMDB0251259 (Difloxacin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra