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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:22:17 UTC

Update Date

2021-09-26 22:59:27 UTC

HMDB ID

HMDB0248908

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione

Description

3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Based on a literature review very few articles have been published on 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[4-(4-chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione 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


  Mrv1652309112105222D          

 26 29  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
    0.0000    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
    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
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -3.5724    2.0625    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 Cl  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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0248908
     RDKit          3D
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.1005    3.0736   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.9578   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    1.7782   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    2.7719   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.3942   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    0.3254   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    0.7866    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.1380    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -0.8975    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -0.4445    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    0.8312    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    1.2786   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    0.4613    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    1.0758    0.1387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.8204    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.2570    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.9745   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -1.0952   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.4522    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.2999    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -0.3327    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -1.4296    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932   -1.2763    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.0967   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    0.9725   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    0.8444   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.1193   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.9158   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.7658    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.0478    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.4896    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.8055    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.9724    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.4950   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    2.2955   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -1.4965    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -2.2736    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.8486   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.0054   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.4012   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.7943    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -2.3474    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -2.1157    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -0.0340   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472    1.9287   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 18  6  1  0
 26 21  1  0
 16 10  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END


  Mrv1652309112105222D          

 26 29  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
    0.0000    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
    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
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -3.5724    2.0625    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 Cl  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  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248908

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)C1CCC(CC1)C1C(=O)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,19H,5-8H2

> <INCHI_KEY>
UYFLKEIEOREOFC-UHFFFAOYSA-N

> <FORMULA>
C22H19ClO3

> <MOLECULAR_WEIGHT>
366.84

> <EXACT_MASS>
366.1022722

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77491094465655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4-tetrahydronaphthalene-1,2,4-trione

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
5.662756558666667

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6211876515327655

> <JCHEM_PKA_STRONGEST_BASIC>
-7.683189766343192

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
101.0833

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(4-chlorophenyl)cyclohexyl]-3H-naphthalene-1,2,4-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248908
     RDKit          3D
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.1005    3.0736   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.9578   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    1.7782   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    2.7719   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.3942   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    0.3254   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    0.7866    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.1380    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -0.8975    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -0.4445    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    0.8312    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    1.2786   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    0.4613    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    1.0758    0.1387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.8204    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.2570    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.9745   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -1.0952   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.4522    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.2999    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -0.3327    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -1.4296    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932   -1.2763    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.0967   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    0.9725   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    0.8444   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.1193   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.9158   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.7658    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.0478    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.4896    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.8055    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.9724    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.4950   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    2.2955   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -1.4965    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -2.2736    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.8486   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.0054   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.4012   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.7943    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -2.3474    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -2.1157    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -0.0340   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472    1.9287   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 18  6  1  0
 26 21  1  0
 16 10  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -8.002   4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    7   19                                                  
CONECT   19   18                                                            
CONECT   20    3   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0248908
HETATM    1  O1  UNL     1      -4.100   3.074  -0.916  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.616   1.958  -0.516  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.177   1.778  -0.364  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.441   2.772  -0.138  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.639   0.394  -0.487  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.167   0.325  -0.383  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.505   0.787   0.824  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.513  -0.138   1.441  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.369  -0.897   0.502  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.761  -0.445   0.423  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.054   0.831   0.011  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.350   1.279  -0.071  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.403   0.461   0.258  1.00  0.00           C  
HETATM   14 CL1  UNL     1       8.054   1.076   0.139  1.00  0.00          CL  
HETATM   15  C12 UNL     1       6.132  -0.820   0.673  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.821  -1.257   0.750  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.814  -0.974  -0.910  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.298  -1.095  -0.693  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.454  -0.452   0.355  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.085  -1.300   1.208  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.907  -0.333   0.222  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.730  -1.430   0.536  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.093  -1.276   0.401  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.668  -0.097  -0.026  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.881   0.972  -0.333  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.513   0.844  -0.206  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.878   0.119  -1.563  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.214   0.916  -1.266  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.038   1.766   0.635  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.183   1.048   1.684  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.203   0.490   2.082  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.001  -0.806   2.172  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.394  -1.972   0.854  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.249   1.495  -0.253  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.570   2.295  -0.400  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.943  -1.496   0.942  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.653  -2.274   1.082  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.211  -1.849  -1.428  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.035  -0.005  -1.394  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.129  -1.401  -1.663  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.061  -1.794   0.126  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.268  -2.347   0.870  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.740  -2.116   0.640  1.00  0.00           H  
HETATM   44  H18 UNL     1      -7.726  -0.034  -0.112  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.247   1.929  -0.673  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4    4    5
CONECT    5    6   19   27
CONECT    6    7   18   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   17   33
CONECT   10   11   11   16
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   15
CONECT   15   16   16   36
CONECT   16   37
CONECT   17   18   38   39
CONECT   18   40   41
CONECT   19   20   20   21
CONECT   21   22   22   26
CONECT   22   23   42
CONECT   23   24   24   43
CONECT   24   25   44
CONECT   25   26   26   45
END

HMDB0248908
     RDKit          3D
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.1005    3.0736   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.9578   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    1.7782   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    2.7719   -0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.3942   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    0.3254   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    0.7866    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -0.1380    1.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -0.8975    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606   -0.4445    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542    0.8312    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    1.2786   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4031    0.4613    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    1.0758    0.1387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -0.8204    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   -1.2570    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.9745   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -1.0952   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538   -0.4522    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -1.2999    1.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -0.3327    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7298   -1.4296    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0932   -1.2763    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -0.0967   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809    0.9725   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    0.8444   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.1193   -1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.9158   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.7658    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830    1.0478    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    0.4896    2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.8055    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.9724    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487    1.4950   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    2.2955   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431   -1.4965    0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -2.2736    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.8486   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -0.0054   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -1.4012   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.7943    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -2.3474    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398   -2.1157    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -0.0340   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2472    1.9287   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 18  6  1  0
 26 21  1  0
 16 10  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉ClO₃

Average Molecular Weight

366.84

Monoisotopic Molecular Weight

366.1022722

IUPAC Name

3-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4-tetrahydronaphthalene-1,2,4-trione

Traditional Name

3-[4-(4-chlorophenyl)cyclohexyl]-3H-naphthalene-1,2,4-trione

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(C=C1)C1CCC(CC1)C1C(=O)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,19H,5-8H2

InChI Key

UYFLKEIEOREOFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
Chlorobenzene
Halobenzene
1,3-diketone
Aryl chloride
Monocyclic benzene moiety
1,3-dicarbonyl compound
Aryl halide
Ketone
Cyclic ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.89	ALOGPS
logP	5.66	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	6.62	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.08 m³·mol⁻¹	ChemAxon
Polarizability	38.77 Å³	ChemAxon
Number of Rings	4	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+H]+	184.375	30932474
DeepCCS	[M-H]-	182.017	30932474
DeepCCS	[M-2H]-	216.126	30932474
DeepCCS	[M+Na]+	192.416	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	188.0	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	185.8	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione	ClC1=CC=C(C=C1)C1CCC(CC1)C1C(=O)C(=O)C2=CC=CC=C2C1=O	4259.3	Standard polar	33892256
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione	ClC1=CC=C(C=C1)C1CCC(CC1)C1C(=O)C(=O)C2=CC=CC=C2C1=O	2974.3	Standard non polar	33892256
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione	ClC1=CC=C(C=C1)C1CCC(CC1)C1C(=O)C(=O)C2=CC=CC=C2C1=O	3276.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C2CCC(C3=CC=C(Cl)C=C3)CC2)C(=O)C2=CC=CC=C2C1=O	3322.9	Semi standard non polar	33892256
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C2CCC(C3=CC=C(Cl)C=C3)CC2)C(=O)C2=CC=CC=C2C1=O	3054.3	Standard non polar	33892256
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione,1TMS,isomer #1	C[Si](C)(C)OC1=C(C2CCC(C3=CC=C(Cl)C=C3)CC2)C(=O)C2=CC=CC=C2C1=O	3881.2	Standard polar	33892256
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2CCC(C3=CC=C(Cl)C=C3)CC2)C(=O)C2=CC=CC=C2C1=O	3584.6	Semi standard non polar	33892256
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2CCC(C3=CC=C(Cl)C=C3)CC2)C(=O)C2=CC=CC=C2C1=O	3275.4	Standard non polar	33892256
3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2CCC(C3=CC=C(Cl)C=C3)CC2)C(=O)C2=CC=CC=C2C1=O	3972.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0903000000-97c61d7e5f50f5d90614	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione 10V, Positive-QTOF	splash10-014i-0009000000-8e8c322593e61a1fcd3a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione 20V, Positive-QTOF	splash10-014i-0009000000-d5f6f640dad28d56ff68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione 40V, Positive-QTOF	splash10-0pvi-0897000000-1030a1e28af70dd12369	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione 10V, Negative-QTOF	splash10-014i-0009000000-811d88e8ea937d34fe7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione 20V, Negative-QTOF	splash10-014i-0009000000-580c62427a4650f0caa1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione 40V, Negative-QTOF	splash10-001i-9314000000-585377343d68cd91bae2	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

34964297

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44483269

PDB ID

Not Available

ChEBI ID

91924

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 3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione (HMDB0248908)

MOL for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

3D MOL for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

3D SDF for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

3D-SDF for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

PDB for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

3D PDB for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

SMILES for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

INCHI for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

Structure for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

3D Structure for HMDB0248908 (3-[4-(4-Chlorophenyl)cyclohexyl]naphthalene-1,2,4-trione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra