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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:35:12 UTC

Update Date

2021-09-26 23:03:08 UTC

HMDB ID

HMDB0251254

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Difenacoum

Description

3-(3-{[1,1'-biphenyl]-4-yl}-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxy-2H-chromen-2-one belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. Based on a literature review a significant number of articles have been published on 3-(3-{[1,1'-biphenyl]-4-yl}-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxy-2H-chromen-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Difenacoum is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Difenacoum 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


  Mrv1652309112110352D          

 34 39  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -0.7145    1.2375    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
    0.0000    2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
   -2.1434   -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
   -3.5724   -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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
  2 23  1  0  0  0  0
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 26 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0251254
     RDKit          3D
Difenacoum
 58 63  0  0  0  0  0  0  0  0999 V2000
   -2.9903    0.4467    2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.5128    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    0.8224    1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103    0.8969    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    1.2312    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7201    1.3157   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.0651   -2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    0.7364   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927    0.6442   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.3149   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.0526   -2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.2453    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.1058    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.9750    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6145    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    0.6495    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.5129    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    1.5307    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.6800    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.6982   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    0.3849   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    0.4005   -2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    0.7283   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144    1.0453   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    1.0266    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.1847   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.1974    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6692    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -1.6863    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -2.9691    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.9867    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -3.7287    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -2.4413    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -1.4320    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4247    1.4243    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826    1.5779   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.1388   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    0.5417   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.0834   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -0.2603   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    1.5319   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    1.7556    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.4271    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.1886    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    2.2354    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.1273   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.1473   -3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    0.7295   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886    1.3062    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    1.2787    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.8609   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.8850   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -1.1398    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.5135    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -3.2160    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -4.9766    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -4.5169    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -2.2539   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 12  2  1  0
 34 13  1  0
  9  4  1  0
 27 16  1  0
 34 29  1  0
 25 20  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
M  END


  Mrv1652309112110352D          

 34 39  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
   -0.7145    1.2375    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
    0.0000    2.4750    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
   -2.1434   -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
   -3.5724   -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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  1  0  0  0  0
  2 23  1  0  0  0  0
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 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251254

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

> <INCHI_KEY>
FVQITOLOYMWVFU-UHFFFAOYSA-N

> <FORMULA>
C31H24O3

> <MOLECULAR_WEIGHT>
444.53

> <EXACT_MASS>
444.172544633

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.43398315971965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-{[1,1'-biphenyl]-4-yl}-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxy-2H-chromen-2-one

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
6.853067522333333

> <ALOGPS_LOGS>
-6.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7950976743709255

> <JCHEM_PKA_STRONGEST_BASIC>
-6.825024277230619

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
134.6624

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenacoum

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251254
     RDKit          3D
Difenacoum
 58 63  0  0  0  0  0  0  0  0999 V2000
   -2.9903    0.4467    2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.5128    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    0.8224    1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103    0.8969    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    1.2312    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7201    1.3157   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.0651   -2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    0.7364   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927    0.6442   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.3149   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.0526   -2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.2453    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.1058    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.9750    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6145    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    0.6495    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.5129    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    1.5307    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.6800    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.6982   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    0.3849   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    0.4005   -2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    0.7283   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144    1.0453   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    1.0266    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.1847   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.1974    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6692    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -1.6863    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -2.9691    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.9867    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -3.7287    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -2.4413    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -1.4320    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4247    1.4243    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826    1.5779   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.1388   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    0.5417   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.0834   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -0.2603   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    1.5319   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    1.7556    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.4271    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.1886    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    2.2354    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.1273   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.1473   -3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    0.7295   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886    1.3062    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    1.2787    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.8609   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.8850   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -1.1398    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.5135    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -3.2160    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -4.9766    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -4.5169    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -2.2539   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  2  0
 15 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 12  2  1  0
 34 13  1  0
  9  4  1  0
 27 16  1  0
 34 29  1  0
 25 20  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 28 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   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  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9    1   11                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20                                                            
CONECT   22   12                                                            
CONECT   23    2   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0251254
HETATM    1  O1  UNL     1      -2.990   0.447   2.284  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.643   0.513   1.206  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.912   0.822   1.236  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.610   0.897   0.128  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.966   1.231   0.199  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.720   1.316  -0.950  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.112   1.065  -2.159  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.772   0.736  -2.205  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.993   0.644  -1.077  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.659   0.315  -1.151  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.984   0.053  -2.308  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.948   0.245   0.047  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.480  -0.106   0.084  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.683   0.975   0.678  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.362   0.614   1.667  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.748   0.649   1.123  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.723   1.513   1.591  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.001   1.531   1.074  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.373   0.680   0.054  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.734   0.698  -0.498  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.939   0.385  -1.814  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.221   0.400  -2.346  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.314   0.728  -1.573  1.00  0.00           C  
HETATM   24  C21 UNL     1       8.114   1.045  -0.244  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.843   1.027   0.270  1.00  0.00           C  
HETATM   26  C23 UNL     1       3.410  -0.185  -0.421  1.00  0.00           C  
HETATM   27  C24 UNL     1       2.132  -0.197   0.102  1.00  0.00           C  
HETATM   28  C25 UNL     1       0.178  -0.669   2.394  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.632  -1.686   1.748  1.00  0.00           C  
HETATM   30  C27 UNL     1      -0.607  -2.969   2.259  1.00  0.00           C  
HETATM   31  C28 UNL     1      -1.348  -3.987   1.703  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.141  -3.729   0.607  1.00  0.00           C  
HETATM   33  C30 UNL     1      -2.151  -2.441   0.113  1.00  0.00           C  
HETATM   34  C31 UNL     1      -1.401  -1.432   0.683  1.00  0.00           C  
HETATM   35  H1  UNL     1      -7.425   1.424   1.154  1.00  0.00           H  
HETATM   36  H2  UNL     1      -8.783   1.578  -0.892  1.00  0.00           H  
HETATM   37  H3  UNL     1      -7.730   1.139  -3.048  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.309   0.542  -3.165  1.00  0.00           H  
HETATM   39  H5  UNL     1      -3.425   0.083  -3.199  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.203  -0.260  -1.007  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.151   1.532  -0.153  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.401   1.756   1.075  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.338   1.427   2.459  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.419   2.189   2.406  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.746   2.235   1.478  1.00  0.00           H  
HETATM   46  H12 UNL     1       5.084   0.127  -2.422  1.00  0.00           H  
HETATM   47  H13 UNL     1       7.360   0.147  -3.397  1.00  0.00           H  
HETATM   48  H14 UNL     1       9.307   0.729  -2.026  1.00  0.00           H  
HETATM   49  H15 UNL     1       8.989   1.306   0.369  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.698   1.279   1.322  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.686  -0.861  -1.223  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.380  -0.885  -0.282  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.182  -1.140   2.625  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.264  -0.513   3.425  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.013  -3.216   3.134  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.320  -4.977   2.109  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.746  -4.517   0.138  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.787  -2.254  -0.761  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13
CONECT   13   14   34   40
CONECT   14   15   41   42
CONECT   15   16   28   43
CONECT   16   17   17   27
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20   26
CONECT   20   21   21   25
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   50
CONECT   26   27   27   51
CONECT   27   52
CONECT   28   29   53   54
CONECT   29   30   30   34
CONECT   30   31   55
CONECT   31   32   32   56
CONECT   32   33   57
CONECT   33   34   34   58
END

HMDB0251254
     RDKit          3D
Difenacoum
 58 63  0  0  0  0  0  0  0  0999 V2000
   -2.9903    0.4467    2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.5128    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    0.8224    1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6103    0.8969    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9656    1.2312    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7201    1.3157   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1124    1.0651   -2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716    0.7364   -2.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9927    0.6442   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.3149   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.0526   -2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.2453    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -0.1058    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    0.9750    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6145    1.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    0.6495    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    1.5129    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015    1.5307    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    0.6800    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7343    0.6982   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    0.3849   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2206    0.4005   -2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142    0.7283   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144    1.0453   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    1.0266    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.1847   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.1974    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779   -0.6692    2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -1.6863    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -2.9691    2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -3.9867    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -3.7287    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -2.4413    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -1.4320    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4247    1.4243    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7826    1.5779   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7305    1.1388   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3090    0.5417   -3.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4250    0.0834   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -0.2603   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514    1.5319   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    1.7556    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    1.4271    2.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.1886    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461    2.2354    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837    0.1273   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    0.1473   -3.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    0.7295   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9886    1.3062    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    1.2787    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -0.8609   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804   -0.8850   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -1.1398    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645   -0.5135    3.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -3.2160    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -4.9766    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456   -4.5169    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872   -2.2539   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 33 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neosorexa	MeSH
Fenacoum	MeSH

Chemical Formula

C₃₁H₂₄O₃

Average Molecular Weight

444.53

Monoisotopic Molecular Weight

444.172544633

IUPAC Name

3-(3-{[1,1'-biphenyl]-4-yl}-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxy-2H-chromen-2-one

Traditional Name

difenacoum

CAS Registry Number

Not Available

SMILES

OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12

InChI Identifier

InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2

InChI Key

FVQITOLOYMWVFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
4-hydroxycoumarin
Biphenyl
Hydroxycoumarin
Coumarin
Benzopyran
Tetralin
1-benzopyran
Pyranone
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Lactone
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ring assembly (CHEBI:80743 )
naphthalenes (CHEBI:80743 )
benzenes (CHEBI:80743 )
Coumarin rodenticides (C16807 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251254)

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	7.4	ALOGPS
logP	6.85	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.66 m³·mol⁻¹	ChemAxon
Polarizability	50.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	234.689	30932474
DeepCCS	[M+Na]+	210.113	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	221.0	32859911
AllCCS	[M-H]-	201.7	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	201.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Difenacoum	OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12	5411.4	Standard polar	33892256
Difenacoum	OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12	4014.8	Standard non polar	33892256
Difenacoum	OC1=C(C2CC(CC3=CC=CC=C23)C2=CC=C(C=C2)C2=CC=CC=C2)C(=O)OC2=CC=CC=C12	4387.3	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 - Difenacoum GC-MS (Non-derivatized) - 70eV, Positive	splash10-02e9-0291800000-23cb45468bf9e1b2a51a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difenacoum GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difenacoum GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difenacoum 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difenacoum 10V, Positive-QTOF	splash10-0002-0000900000-996a947fd88ccdbb2a5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difenacoum 20V, Positive-QTOF	splash10-0002-0330900000-792539bff98b9ca728ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difenacoum 40V, Positive-QTOF	splash10-000t-4963500000-0a895bde720e12ff57b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difenacoum 10V, Negative-QTOF	splash10-0006-0002900000-44cea7aae72f07bb9efb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difenacoum 20V, Negative-QTOF	splash10-0006-0302900000-825b49349524b40b2171	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Difenacoum 40V, Negative-QTOF	splash10-004i-2491500000-9b0ca6d673f2238fd168	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10469075

KEGG Compound ID

C16807

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54676884

PDB ID

Not Available

ChEBI ID

Not Available

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 Difenacoum (HMDB0251254)

MOL for HMDB0251254 (Difenacoum)

3D MOL for HMDB0251254 (Difenacoum)

3D SDF for HMDB0251254 (Difenacoum)

3D-SDF for HMDB0251254 (Difenacoum)

PDB for HMDB0251254 (Difenacoum)

3D PDB for HMDB0251254 (Difenacoum)

SMILES for HMDB0251254 (Difenacoum)

INCHI for HMDB0251254 (Difenacoum)

Structure for HMDB0251254 (Difenacoum)

3D Structure for HMDB0251254 (Difenacoum)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra