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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:31:29 UTC

Update Date

2021-09-26 23:07:07 UTC

HMDB ID

HMDB0253709

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isoxaben

Description

Isoxaben belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a significant number of articles have been published on Isoxaben. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isoxaben is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isoxaben 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

HMDB0253709
     RDKit          3D
Isoxaben
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.6355   -1.2848    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -0.7881    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -0.2894   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -1.4661   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.8349   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.0638   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.0332   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.8055   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.0345   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.4450   -0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    0.5248    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.7386    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.3147    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -0.8271   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.7199   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.9025   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -1.0181    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -0.1033    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    1.0275    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    1.2856    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    2.3799    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    3.4663    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.2244   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    1.2657   -0.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -2.4079    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.9316    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476   -1.0123   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.0316    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.6558    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -1.8226   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.1122   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -2.2637   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    1.1764   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    0.5224   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    1.8544    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    2.6778   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.6911   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -1.8933   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.4540   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -3.2222   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -3.7220   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.8706   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.9070   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.3023    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    1.7557    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    3.2212    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    3.9325    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    4.3023    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24  7  2  0
 20 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

 
  Mrv0541 09271209172D          
 
 24 25  0  0  0  0            999 V2000
    6.3935  -11.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935  -12.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079  -12.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224  -12.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224  -11.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079  -11.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5516  -11.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661  -11.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805  -11.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079  -10.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836  -10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5478  -12.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5477  -13.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553  -10.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6530  -11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2885  -11.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8752  -10.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669  -10.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2117   -9.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379   -9.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375   -8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6242   -8.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569   -8.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5159  -10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253709

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)

> <INCHI_KEY>
PMHURSZHKKJGBM-UHFFFAOYSA-N

> <FORMULA>
C18H24N2O4

> <MOLECULAR_WEIGHT>
332.3942

> <EXACT_MASS>
332.173607266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.350390333346674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.023668425

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.917813715162521

> <JCHEM_PKA_STRONGEST_BASIC>
0.24419391021670622

> <JCHEM_POLAR_SURFACE_AREA>
73.59

> <JCHEM_REFRACTIVITY>
92.70909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxaben

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253709
     RDKit          3D
Isoxaben
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.6355   -1.2848    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -0.7881    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -0.2894   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -1.4661   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.8349   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.0638   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.0332   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.8055   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.0345   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.4450   -0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    0.5248    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.7386    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.3147    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -0.8271   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.7199   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.9025   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -1.0181    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -0.1033    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    1.0275    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    1.2856    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    2.3799    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    3.4663    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.2244   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    1.2657   -0.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -2.4079    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.9316    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476   -1.0123   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.0316    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.6558    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -1.8226   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.1122   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -2.2637   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    1.1764   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    0.5224   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    1.8544    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    2.6778   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.6911   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -1.8933   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.4540   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -3.2222   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -3.7220   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.8706   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.9070   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.3023    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    1.7557    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    3.2212    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    3.9325    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    4.3023    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24  7  2  0
 20 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 27-SEP-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-12         0                                  
HETATM    1  C   UNK     0      11.935 -21.944   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.935 -23.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.268 -24.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.602 -23.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.602 -21.944   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.268 -21.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.963 -21.174   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      17.297 -21.944   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      18.630 -21.174   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.268 -19.634   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.916 -18.854   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.956 -24.266   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.956 -25.794   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.970 -19.635   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      19.886 -21.802   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      21.072 -20.655   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.300 -19.319   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.792 -19.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.929 -17.908   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.471 -17.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.043 -16.691   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.699 -16.575   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.253 -16.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.363 -18.973   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   10                                                  
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   15   18                                                  
CONECT   10    6   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17    9                                                       
CONECT   19   17   20   21   22                                             
CONECT   20   19   24                                                       
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0253709
HETATM    1  C1  UNL     1      -5.636  -1.285   0.714  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.234  -0.788   0.686  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.799  -0.289  -0.680  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.925  -1.466  -1.633  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.614   0.835  -1.188  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.603   2.064  -0.313  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.345   0.033  -0.559  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.279  -0.805  -0.435  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.155  -0.034  -0.292  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.197  -0.445  -0.125  1.00  0.00           N  
HETATM   11  C10 UNL     1       2.194   0.525   0.090  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.777   1.739   0.094  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.607   0.315   0.320  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.222  -0.827  -0.121  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.526  -1.720  -0.882  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.030  -2.902  -1.393  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.564  -1.018   0.240  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.260  -0.103   1.003  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.598   1.028   1.415  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.286   1.286   1.108  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.554   2.380   1.475  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.979   3.466   2.234  1.00  0.00           C  
HETATM   23  O4  UNL     1      -0.574   1.224  -0.338  1.00  0.00           O  
HETATM   24  N2  UNL     1      -1.842   1.266  -0.492  1.00  0.00           N  
HETATM   25  H1  UNL     1      -5.700  -2.408   0.791  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.215  -0.932   1.621  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.148  -1.012  -0.211  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.021  -0.032   1.477  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.569  -1.656   0.949  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.961  -1.823  -1.633  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.564  -1.112  -2.628  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.175  -2.264  -1.349  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.169   1.176  -2.178  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.645   0.522  -1.412  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.720   1.854   0.752  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.475   2.678  -0.629  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.700   2.691  -0.440  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.335  -1.893  -0.445  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.453  -1.454  -0.153  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.025  -3.222  -1.092  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.326  -3.722  -1.094  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.068  -2.871  -2.535  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.079  -1.907  -0.088  1.00  0.00           H  
HETATM   44  H20 UNL     1       7.306  -0.302   1.275  1.00  0.00           H  
HETATM   45  H21 UNL     1       6.139   1.756   2.018  1.00  0.00           H  
HETATM   46  H22 UNL     1       4.102   3.221   3.329  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.905   3.932   1.870  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.208   4.302   2.230  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5    7
CONECT    4   30   31   32
CONECT    5    6   33   34
CONECT    6   35   36   37
CONECT    7    8   24   24
CONECT    8    9    9   38
CONECT    9   10   23
CONECT   10   11   39
CONECT   11   12   12   13
CONECT   13   14   14   20
CONECT   14   15   17
CONECT   15   16
CONECT   16   40   41   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21
CONECT   21   22
CONECT   22   46   47   48
CONECT   23   24
END

HMDB0253709
     RDKit          3D
Isoxaben
 48 49  0  0  0  0  0  0  0  0999 V2000
   -5.6355   -1.2848    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -0.7881    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -0.2894   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -1.4661   -1.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6141    0.8349   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031    2.0638   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.0332   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -0.8055   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -0.0345   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -0.4450   -0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    0.5248    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    1.7386    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.3147    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -0.8271   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.7199   -0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -2.9025   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -1.0181    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -0.1033    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    1.0275    1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    1.2856    1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    2.3799    1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789    3.4663    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.2244   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    1.2657   -0.4924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -2.4079    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.9316    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1476   -1.0123   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -0.0316    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689   -1.6558    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9613   -1.8226   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.1122   -2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -2.2637   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691    1.1764   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    0.5224   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200    1.8544    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4747    2.6778   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    2.6911   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -1.8933   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.4540   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -3.2222   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -3.7220   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.8706   -2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -1.9070   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056   -0.3023    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    1.7557    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    3.2212    3.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    3.9325    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    4.3023    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 24  7  2  0
 20 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Dimethoxy-N-(3-(1-ethyl-1-methylpropyl)-5-isoxazolyl)benzamide	ChEBI
N-(3-(1-Ethyl-1-methylpropyl)-5-isoxazolyl)-2,6-dimethoxybenzamide	ChEBI

Chemical Formula

C₁₈H₂₄N₂O₄

Average Molecular Weight

332.3942

Monoisotopic Molecular Weight

332.173607266

IUPAC Name

2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide

Traditional Name

isoxaben

CAS Registry Number

Not Available

SMILES

CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1

InChI Identifier

InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)

InChI Key

PMHURSZHKKJGBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
M-dimethoxybenzene
Benzamide
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Heteroaromatic compound
Isoxazole
Azole
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

benzamides (CHEBI:63956 )
isoxazoles (CHEBI:63956 )
Amide herbicides (C18504 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0253709)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

herbicide (HMDB: HMDB0253709)

cellulose synthesis inhibitor (HMDB: HMDB0253709)

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	3.92	ALOGPS
logP	4.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.92	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.71 m³·mol⁻¹	ChemAxon
Polarizability	36.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.542	30932474
DeepCCS	[M-H]-	183.184	30932474
DeepCCS	[M-2H]-	216.429	30932474
DeepCCS	[M+Na]+	191.657	30932474
AllCCS	[M+H]+	180.4	32859911
AllCCS	[M+H-H2O]+	177.4	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.1	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	184.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoxaben	CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1	3330.8	Standard polar	33892256
Isoxaben	CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1	2507.8	Standard non polar	33892256
Isoxaben	CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1	2558.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoxaben,1TMS,isomer #1	CCC(C)(CC)C1=NOC(N(C(=O)C2=C(OC)C=CC=C2OC)[Si](C)(C)C)=C1	2512.9	Semi standard non polar	33892256
Isoxaben,1TMS,isomer #1	CCC(C)(CC)C1=NOC(N(C(=O)C2=C(OC)C=CC=C2OC)[Si](C)(C)C)=C1	2392.9	Standard non polar	33892256
Isoxaben,1TMS,isomer #1	CCC(C)(CC)C1=NOC(N(C(=O)C2=C(OC)C=CC=C2OC)[Si](C)(C)C)=C1	3188.0	Standard polar	33892256
Isoxaben,1TBDMS,isomer #1	CCC(C)(CC)C1=NOC(N(C(=O)C2=C(OC)C=CC=C2OC)[Si](C)(C)C(C)(C)C)=C1	2760.7	Semi standard non polar	33892256
Isoxaben,1TBDMS,isomer #1	CCC(C)(CC)C1=NOC(N(C(=O)C2=C(OC)C=CC=C2OC)[Si](C)(C)C(C)(C)C)=C1	2638.0	Standard non polar	33892256
Isoxaben,1TBDMS,isomer #1	CCC(C)(CC)C1=NOC(N(C(=O)C2=C(OC)C=CC=C2OC)[Si](C)(C)C(C)(C)C)=C1	3268.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoxaben GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3903000000-f16958022627a09df982	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoxaben GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-014i-2900000000-164b769a70e91da1db42	2014-10-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 30V, Positive-QTOF	splash10-014i-0900000000-8da973dc1ca0cb36d990	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 45V, Positive-QTOF	splash10-014i-0900000000-8b192ae9486a318d6b63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 15V, Positive-QTOF	splash10-0159-0908000000-c3a7f046b73dc7c3274b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 90V, Negative-QTOF	splash10-01c0-5900000000-f67cf219e8d240c4d4c4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 75V, Negative-QTOF	splash10-01c0-3900000000-a2fb96dc79ba166e3dce	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 50V, Positive-QTOF	splash10-014i-0900000000-241f2b84a9325cfc9be7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 10V, Positive-QTOF	splash10-00lr-0509000000-af1e638370b3d02e6c8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 15V, Positive-QTOF	splash10-00lr-0509000000-0c4fe01785e4d6eaa633	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 30V, Positive-QTOF	splash10-014i-0900000000-8b0770a8338519964b13	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 20V, Positive-QTOF	splash10-014i-0900000000-fd05c1d80b417be62958	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 40V, Positive-QTOF	splash10-014i-0900000000-d60a903b46103308acd0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 30V, Positive-QTOF	splash10-014i-0900000000-fa08c834e78987f56e6f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 75V, Negative-QTOF	splash10-00yi-4900000000-e06991c103a97f428c76	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 90V, Positive-QTOF	splash10-0avi-1900000000-8b78cad7d4a7ac387fe3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 15V, Negative-QTOF	splash10-001i-0009000000-3f46eefaffed0288ce5c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 30V, Negative-QTOF	splash10-001i-1539000000-18af2d2605e43b37714c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 90V, Negative-QTOF	splash10-06e9-5900000000-2ede399c0256244af9ac	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 45V, Negative-QTOF	splash10-00e9-3900000000-e70396ec196b81804ebe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isoxaben 60V, Negative-QTOF	splash10-00yi-3900000000-cd4bc896b1e7dbc8753c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaben 10V, Positive-QTOF	splash10-001i-0907000000-468e8fcd8ad79ff9e818	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaben 20V, Positive-QTOF	splash10-0159-1901000000-4539f5aa91478456b489	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaben 40V, Positive-QTOF	splash10-015i-2900000000-7aa8f756557ba1f86993	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaben 10V, Negative-QTOF	splash10-001i-0319000000-cbf4088118bde459e07a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaben 20V, Negative-QTOF	splash10-0019-1901000000-6d401b669f987f305876	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoxaben 40V, Negative-QTOF	splash10-0zgr-3900000000-eb292ebd98b80ae577c5	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

66323

KEGG Compound ID

C18504

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isoxaben

METLIN ID

Not Available

PubChem Compound

73672

PDB ID

Not Available

ChEBI ID

63956

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 Isoxaben (HMDB0253709)

MOL for HMDB0253709 (Isoxaben)

3D MOL for HMDB0253709 (Isoxaben)

3D SDF for HMDB0253709 (Isoxaben)

3D-SDF for HMDB0253709 (Isoxaben)

PDB for HMDB0253709 (Isoxaben)

3D PDB for HMDB0253709 (Isoxaben)

SMILES for HMDB0253709 (Isoxaben)

INCHI for HMDB0253709 (Isoxaben)

Structure for HMDB0253709 (Isoxaben)

3D Structure for HMDB0253709 (Isoxaben)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra