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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:27 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Disoxaril

Description

5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole, also known as disoxaril, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 5-(7-(4-(4,5-dihydro-2-oxazolyl)phenoxy)heptyl)-3-methyl isoxazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Disoxaril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Disoxaril 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

HMDB0251480
     RDKit          3D
Disoxaril
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2909    4.1285   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    2.7830   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    2.4351   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    1.0870   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    0.2937   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -1.1482   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -1.8726    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -3.2977    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -4.2199    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -4.1100    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.9009    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.5626    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.4462    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -0.6105    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.5053    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.7930    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.9648    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    2.8064    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472    3.8471    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    3.2122   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217    2.3499   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.0435   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.1466   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    0.6606   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    1.6187   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    4.7552   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    4.5779   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122    4.1104   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    3.1024   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3554   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.7804    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -1.6072   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -1.2271    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -1.7790   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -1.4011    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -3.6785   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -3.2792    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -5.2847    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -4.1948   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -4.2348    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -5.0467    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -2.0250    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -3.2041    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -0.8041    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    1.1362    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    4.0146    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4179    4.7885    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    3.9373   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655    2.6414   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853    0.1956   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.7553   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 25  2  2  0
 23 13  1  0
 21 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
M  END

W71
  Mrv0541 02241214172D          

 25 27  0  0  0  0            999 V2000
   -4.9502    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    0.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -0.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251480

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

> <INCHI_KEY>
FKLJPTJMIBLJAV-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O3

> <MOLECULAR_WEIGHT>
342.432

> <EXACT_MASS>
342.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53442421814778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.146784363

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9916735337192732

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.23780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
compound IV

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251480
     RDKit          3D
Disoxaril
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2909    4.1285   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    2.7830   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    2.4351   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    1.0870   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    0.2937   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -1.1482   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -1.8726    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -3.2977    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -4.2199    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -4.1100    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.9009    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.5626    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.4462    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -0.6105    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.5053    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.7930    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.9648    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    2.8064    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472    3.8471    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    3.2122   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217    2.3499   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.0435   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.1466   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    0.6606   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    1.6187   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    4.7552   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    4.5779   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122    4.1104   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    3.1024   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3554   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.7804    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -1.6072   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -1.2271    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -1.7790   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -1.4011    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -3.6785   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -3.2792    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -5.2847    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -4.1948   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -4.2348    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -5.0467    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -2.0250    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -3.2041    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -0.8041    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    1.1362    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    4.0146    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4179    4.7885    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    3.9373   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655    2.6414   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853    0.1956   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.7553   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 25  2  2  0
 23 13  1  0
 21 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: W71                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -9.240   0.147   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0     -10.271   1.291   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.501   2.625   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.127   4.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.995   2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.834   0.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.500   0.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.166   0.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.832   0.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.499   0.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.165   0.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.169   0.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.502   0.003   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.836   0.773   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.170   0.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.503   0.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.837   0.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.837  -1.537   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.503  -2.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.170  -1.537   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.171  -2.307   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.577  -1.681   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.608  -2.825   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.838  -4.159   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.331  -3.839   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19                                                       
CONECT   21   18   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0251480
HETATM    1  C1  UNL     1       6.291   4.128  -1.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.707   2.783  -0.767  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.362   2.435  -0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.265   1.087  -0.488  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.994   0.294  -0.386  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.290  -1.148  -0.077  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.936  -1.873   0.008  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.212  -3.298   0.312  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.087  -4.220   0.404  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.056  -4.110   1.427  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.777  -2.901   1.501  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.473  -2.563   0.329  1.00  0.00           O  
HETATM   13  C12 UNL     1      -2.273  -1.446   0.317  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.454  -0.610   1.382  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.277   0.505   1.310  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.937   0.793   0.140  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.807   1.965   0.049  1.00  0.00           C  
HETATM   18  N1  UNL     1      -5.038   2.806   0.997  1.00  0.00           N  
HETATM   19  C17 UNL     1      -5.947   3.847   0.567  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.589   3.212  -0.665  1.00  0.00           C  
HETATM   21  O2  UNL     1      -5.522   2.350  -1.084  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.761  -0.044  -0.942  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.945  -1.147  -0.864  1.00  0.00           C  
HETATM   24  O3  UNL     1       5.497   0.661  -0.343  1.00  0.00           O  
HETATM   25  N2  UNL     1       6.351   1.619  -0.498  1.00  0.00           N  
HETATM   26  H1  UNL     1       5.487   4.755  -1.446  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.554   4.578  -0.042  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.112   4.110  -1.736  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.532   3.102  -0.935  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.492   0.355  -1.377  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.357   0.780   0.353  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.842  -1.607  -0.895  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.751  -1.227   0.907  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.403  -1.779  -0.981  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.308  -1.401   0.754  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.926  -3.679  -0.488  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.822  -3.279   1.286  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.519  -5.285   0.397  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.564  -4.195  -0.618  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.557  -4.235   2.460  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.613  -5.047   1.385  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.314  -2.025   1.946  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.644  -3.204   2.223  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.958  -0.804   2.303  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.385   1.136   2.190  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.745   4.015   1.317  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.418   4.789   0.291  1.00  0.00           H  
HETATM   48  H23 UNL     1      -6.787   3.937  -1.455  1.00  0.00           H  
HETATM   49  H24 UNL     1      -7.466   2.641  -0.320  1.00  0.00           H  
HETATM   50  H25 UNL     1      -4.285   0.196  -1.852  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.858  -1.755  -1.756  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   25   25
CONECT    3    4    4   29
CONECT    4    5   24
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13
CONECT   13   14   14   23
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   22
CONECT   17   18   18   21
CONECT   18   19
CONECT   19   20   46   47
CONECT   20   21   48   49
CONECT   22   23   23   50
CONECT   23   51
CONECT   24   25
END

HMDB0251480
     RDKit          3D
Disoxaril
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2909    4.1285   -1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    2.7830   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    2.4351   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    1.0870   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    0.2937   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -1.1482   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -1.8726    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -3.2977    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -4.2199    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -4.1100    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -2.9009    1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.5626    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -1.4462    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -0.6105    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.5053    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    0.7930    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8073    1.9648    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    2.8064    0.9972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9472    3.8471    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    3.2122   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217    2.3499   -1.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.0435   -0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -1.1466   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970    0.6606   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    1.6187   -0.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4865    4.7552   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540    4.5779   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122    4.1104   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    3.1024   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3554   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.7804    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -1.6072   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -1.2271    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025   -1.7790   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -1.4011    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   -3.6785   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -3.2792    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188   -5.2847    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -4.1948   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -4.2348    2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -5.0467    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -2.0250    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437   -3.2041    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584   -0.8041    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849    1.1362    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    4.0146    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4179    4.7885    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    3.9373   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4655    2.6414   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2853    0.1956   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.7553   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  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  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  2  0
  4 24  1  0
 24 25  1  0
 25  2  2  0
 23 13  1  0
 21 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 22 50  1  0
 23 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(7-(4-(4,5-Dihydro-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole	Kegg
Disoxaril	Kegg

Chemical Formula

C₂₀H₂₆N₂O₃

Average Molecular Weight

342.432

Monoisotopic Molecular Weight

342.194342708

IUPAC Name

5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole

Traditional Name

compound IV

CAS Registry Number

Not Available

SMILES

CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

InChI Identifier

InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

InChI Key

FKLJPTJMIBLJAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Azole
Isoxazole
Oxazoline
Heteroaromatic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Azacycle
Oxacycle
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:3846 )

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	4.73	ALOGPS
logP	4.15	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	3.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.85 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	98.24 m³·mol⁻¹	ChemAxon
Polarizability	40.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.26	30932474
DeepCCS	[M-H]-	190.902	30932474
DeepCCS	[M-2H]-	223.789	30932474
DeepCCS	[M+Na]+	199.368	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.6	32859911
AllCCS	[M+NH4]+	188.5	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Disoxaril	CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1	3616.9	Standard polar	33892256
Disoxaril	CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1	2686.4	Standard non polar	33892256
Disoxaril	CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1	3005.1	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 - Disoxaril GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0910000000-1c22005214d675ed8b53	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Disoxaril 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 - Disoxaril 10V, Positive-QTOF	splash10-0006-0419000000-a44ef0ec905db46e3c6f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 20V, Positive-QTOF	splash10-01pn-1954000000-a121e994c341b3788c66	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 40V, Positive-QTOF	splash10-003s-4910000000-a6daff27cf9704cf895a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 10V, Negative-QTOF	splash10-0006-2519000000-09cb3107bc1d5a8586ab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 20V, Negative-QTOF	splash10-03dl-6906000000-b95da10417d9119d7084	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 40V, Negative-QTOF	splash10-00l6-6900000000-c6776e75a4ed98a95ebe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 10V, Positive-QTOF	splash10-0006-0109000000-6f31ac5b9f4b0837785e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 20V, Positive-QTOF	splash10-000x-2289000000-46b8aa07cd23b9587e74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 40V, Positive-QTOF	splash10-008a-2932000000-02aa93be17a81c8a5027	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 10V, Negative-QTOF	splash10-0006-0109000000-a91924cc7139302d53f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 20V, Negative-QTOF	splash10-0006-3159000000-22417e9e542d7a33a18e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Disoxaril 40V, Negative-QTOF	splash10-03xr-3901000000-e05ce477f8b800997e6f	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

DB08726

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

50319

KEGG Compound ID

C06496

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55717

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 Disoxaril (HMDB0251480)

MOL for HMDB0251480 (Disoxaril)

3D MOL for HMDB0251480 (Disoxaril)

3D SDF for HMDB0251480 (Disoxaril)

3D-SDF for HMDB0251480 (Disoxaril)

PDB for HMDB0251480 (Disoxaril)

3D PDB for HMDB0251480 (Disoxaril)

SMILES for HMDB0251480 (Disoxaril)

INCHI for HMDB0251480 (Disoxaril)

Structure for HMDB0251480 (Disoxaril)

3D Structure for HMDB0251480 (Disoxaril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra