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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:17:08 UTC

Update Date

2021-09-26 23:03:53 UTC

HMDB ID

HMDB0251711

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Efaproxiral

Description

Efaproxiral, also known as RSR13 CPD or RSR-56, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Efaproxiral (INN) is an analogue of the cholesterol drug bezafibrate developed for the treatment of depression, traumatic brain injury, ischemia, stroke, myocardial infarction, diabetes, hypoxia, sickle cell disease, hypercholesterolemia and as a radio sensitiser. This has led World Anti-Doping Agency to categorise efaproxiral under a prohibited method to artificially enhance the uptake, transport or delivery of oxygen. Efaproxiral is an extremely weak basic (essentially neutral) compound (based on its pKa). Efaproxiral can be absorbed via transdermal, rectal, inhalation and gastrointestinal routes, though not at plasma concentrations great enough to alter the oxygen-haemoglobin dissociation curve. One use for efaproxiral is to increase the efficacy of certain chemotherapy drugs which have reduced efficacy against hypoxic tumours, and can thus be made more effective by increased offloading of oxygen into the tumour tissues. The increased oxygenation of tissues could theoretically also produce enhanced exercise capacity in feline, rat and canine models for approximately 100 min. immediately after a high dosage 45 min. intravenous infusion. There is no existing evidence that efaproxiral can effectively enhance performance in humans. No benefit was seen for efaproxiral in phase III clinical trials. The chemical is a propanoic acid in the class of amphipathic carboxylic acids. This compound has been identified in human blood as reported by (PMID: 31557052 ). Efaproxiral is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Efaproxiral 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

HMDB0251711
     RDKit          3D
Efaproxiral
 48 49  0  0  0  0  0  0  0  0999 V2000
   -4.0946   -2.7187    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -1.4247    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.0356    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.1897    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    0.6390    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    1.0063   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.6328   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    1.5406   -0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.3257   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.3073   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.3597   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.8575   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    1.0859   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    0.6328   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.9372   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.4842   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -0.6910   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -1.9050   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -0.6550   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.9383    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.1680    2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -2.1304    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    1.7071    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    2.1674    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.5693    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -2.5654    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -3.1199    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -3.4687    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113   -1.6172    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418    1.7548    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    0.3162    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9766    0.2986   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    1.9557   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    2.4648   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.5346   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    3.2892   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.8204   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    0.0227   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.7148   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -2.0535   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -2.7913   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -1.6494   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.0720    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.3900   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -2.6711    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    2.0087    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.7747    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.9081    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
  7 25  2  0
 25  2  1  0
 24 12  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
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END

RQ3
  Mrv0541 02241214072D          

 25 26  0  0  0  0            999 V2000
   -1.4035    3.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    4.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    3.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    2.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251711

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
BNFRJXLZYUTIII-UHFFFAOYSA-N

> <FORMULA>
C20H23NO4

> <MOLECULAR_WEIGHT>
341.4009

> <EXACT_MASS>
341.162708229

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38408250243193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.393980952666667

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.007495501590686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.561701981634737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.66329538579048

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
97.4803

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
efaproxiral

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251711
     RDKit          3D
Efaproxiral
 48 49  0  0  0  0  0  0  0  0999 V2000
   -4.0946   -2.7187    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -1.4247    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.0356    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.1897    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    0.6390    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    1.0063   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.6328   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    1.5406   -0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.3257   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.3073   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.3597   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.8575   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    1.0859   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    0.6328   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.9372   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.4842   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -0.6910   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -1.9050   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -0.6550   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.9383    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.1680    2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -2.1304    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    1.7071    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    2.1674    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.5693    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -2.5654    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -3.1199    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -3.4687    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113   -1.6172    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418    1.7548    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    0.3162    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9766    0.2986   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    1.9557   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    2.4648   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.5346   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    3.2892   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.8204   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    0.0227   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.7148   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -2.0535   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -2.7913   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -1.6494   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.0720    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.3900   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -2.6711    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    2.0087    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.7747    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.9081    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
  7 25  2  0
 25  2  1  0
 24 12  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
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: RQ3                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.620   6.588   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.620   8.128   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -3.954   5.818   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.286   5.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.056   4.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.516   7.152   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.047   5.048   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.047   3.508   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.381   2.738   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.381   1.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.047   0.428   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.286   2.738   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.286   1.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.047  -1.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.286  -1.882   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.620  -1.112   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.286  -3.422   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.047  -4.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.381  -3.422   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.715  -4.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.715  -5.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.047  -5.732   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.381  -6.502   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.049  -3.422   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.381  -8.042   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   13   14                                                  
CONECT   12    8   13                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   23                                                       
CONECT   22   18   23                                                       
CONECT   23   21   22   25                                                  
CONECT   24   20                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0251711
HETATM    1  C1  UNL     1      -4.095  -2.719   1.671  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.466  -1.425   1.059  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.780  -1.036   0.981  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.079   0.190   0.396  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.504   0.639   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.102   1.006  -0.097  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.742   0.633  -0.031  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.800   1.541  -0.567  1.00  0.00           N  
HETATM    9  C8  UNL     1      -1.411   1.326  -0.580  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.877   0.307  -0.116  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.480   2.360  -1.178  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.894   1.858  -1.045  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.532   1.086  -1.986  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.814   0.633  -1.833  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.558   0.937  -0.686  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.840   0.484  -0.539  1.00  0.00           O  
HETATM   17  C14 UNL     1       5.344  -0.691  -0.047  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.847  -1.905  -0.837  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.875  -0.655  -0.237  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.120  -0.938   1.375  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.530  -0.168   2.129  1.00  0.00           O  
HETATM   22  O4  UNL     1       5.592  -2.130   1.987  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.926   1.707   0.254  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.609   2.167   0.088  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.498  -0.569   0.547  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.815  -2.565   2.726  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.223  -3.120   1.083  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.906  -3.469   1.602  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.611  -1.617   1.344  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.542   1.755   0.299  1.00  0.00           H  
HETATM   31  H6  UNL     1      -8.053   0.316   1.202  1.00  0.00           H  
HETATM   32  H7  UNL     1      -7.977   0.299  -0.635  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.394   1.956  -0.545  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.158   2.465  -0.999  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.772   2.535  -2.246  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.654   3.289  -0.620  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.991   0.820  -2.902  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.330   0.023  -2.568  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.100  -1.715  -1.890  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.773  -2.054  -0.647  1.00  0.00           H  
HETATM   41  H16 UNL     1       5.461  -2.791  -0.523  1.00  0.00           H  
HETATM   42  H17 UNL     1       7.276  -1.649  -0.026  1.00  0.00           H  
HETATM   43  H18 UNL     1       7.327   0.072   0.457  1.00  0.00           H  
HETATM   44  H19 UNL     1       7.102  -0.390  -1.275  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.949  -2.671   2.531  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.442   2.009   1.170  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.188   2.775   0.892  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.485  -0.908   0.626  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4   29
CONECT    4    5    6    6
CONECT    5   30   31   32
CONECT    6    7   33
CONECT    7    8   25   25
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   35   36
CONECT   12   13   13   24
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   23
CONECT   16   17
CONECT   17   18   19   20
CONECT   18   39   40   41
CONECT   19   42   43   44
CONECT   20   21   21   22
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   47
CONECT   25   48
END

HMDB0251711
     RDKit          3D
Efaproxiral
 48 49  0  0  0  0  0  0  0  0999 V2000
   -4.0946   -2.7187    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -1.4247    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -1.0356    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    0.1897    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5036    0.6390    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1023    1.0063   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7415    0.6328   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    1.5406   -0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.3257   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.3073   -0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.3597   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    1.8575   -1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    1.0859   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    0.6328   -1.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.9372   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    0.4842   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -0.6910   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -1.9050   -0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8755   -0.6550   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.9383    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.1680    2.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -2.1304    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261    1.7071    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    2.1674    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982   -0.5693    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -2.5654    2.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -3.1199    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -3.4687    1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113   -1.6172    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5418    1.7548    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0534    0.3162    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9766    0.2986   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937    1.9557   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    2.4648   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.5346   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    3.2892   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    0.8204   -2.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303    0.0227   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -1.7148   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727   -2.0535   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -2.7913   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758   -1.6494   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3275    0.0720    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.3900   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -2.6711    2.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    2.0087    1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.7747    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -0.9081    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 15 23  1  0
 23 24  2  0
  7 25  2  0
 25  2  1  0
 24 12  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
  5 32  1  0
  6 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
RSR-56	MeSH
RSR-13	MeSH
RSR13 CPD	MeSH
RSR 56	MeSH
2-(4-(2-((3,5-Dimethylphenyl)amino)-2-oxoethyl)phenoxy)-2-methylpropanoic acid	MeSH
2-DACMPP	MeSH
RSR13	MeSH
RSR 13	MeSH
2-{4-[(3,5-dimethylanilino)-carbonyl-methyl]-phenoxy}-2-methylpropionate	Generator
2-(4-{[(3,5-dimethylphenyl)-C-hydroxycarbonimidoyl]methyl}phenoxy)-2-methylpropanoate	Generator

Chemical Formula

C₂₀H₂₃NO₄

Average Molecular Weight

341.4009

Monoisotopic Molecular Weight

341.162708229

IUPAC Name

2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid

Traditional Name

efaproxiral

CAS Registry Number

Not Available

SMILES

CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1

InChI Identifier

InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

InChI Key

BNFRJXLZYUTIII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxyacetic acid derivatives

Direct Parent

Phenoxyacetic acid derivatives

Alternative Parents

Substituents

Phenoxyacetate
Phenylacetamide
Anilide
Phenoxy compound
Phenol ether
N-arylamide
M-xylene
Xylene
Alkyl aryl ether
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251711)

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	3.12	ALOGPS
logP	4.39	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.48 m³·mol⁻¹	ChemAxon
Polarizability	37.38 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]+	190.767	30932474
DeepCCS	[M-H]-	188.028	30932474
DeepCCS	[M-2H]-	223.025	30932474
DeepCCS	[M+Na]+	199.315	30932474
AllCCS	[M+H]+	183.5	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Efaproxiral	CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1	4123.6	Standard polar	33892256
Efaproxiral	CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1	2841.8	Standard non polar	33892256
Efaproxiral	CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1	2814.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Efaproxiral,2TMS,isomer #1	CC1=CC(C)=CC(N(C(=O)CC2=CC=C(OC(C)(C)C(=O)O[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	2561.5	Semi standard non polar	33892256
Efaproxiral,2TMS,isomer #1	CC1=CC(C)=CC(N(C(=O)CC2=CC=C(OC(C)(C)C(=O)O[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	2624.2	Standard non polar	33892256
Efaproxiral,2TMS,isomer #1	CC1=CC(C)=CC(N(C(=O)CC2=CC=C(OC(C)(C)C(=O)O[Si](C)(C)C)C=C2)[Si](C)(C)C)=C1	3054.8	Standard polar	33892256
Efaproxiral,2TBDMS,isomer #1	CC1=CC(C)=CC(N(C(=O)CC2=CC=C(OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	3054.9	Semi standard non polar	33892256
Efaproxiral,2TBDMS,isomer #1	CC1=CC(C)=CC(N(C(=O)CC2=CC=C(OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	3034.3	Standard non polar	33892256
Efaproxiral,2TBDMS,isomer #1	CC1=CC(C)=CC(N(C(=O)CC2=CC=C(OC(C)(C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)=C1	3244.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Efaproxiral GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-1930000000-8b2b0251748180f0b5ca	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Efaproxiral GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Efaproxiral GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Efaproxiral GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Efaproxiral GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Efaproxiral GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Efaproxiral 10V, Positive-QTOF	splash10-0006-1139000000-701fb4b02dc9cd7c46b4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 20V, Positive-QTOF	splash10-0abd-2492000000-6cef3748f1e5bd23c58a	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 40V, Positive-QTOF	splash10-0a4i-2910000000-4c6f9a760968da515bb6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 10V, Negative-QTOF	splash10-0006-0119000000-e96b0bc6f201d6f6a30d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 20V, Negative-QTOF	splash10-0fdo-0694000000-e02ed98541dea3f0ae47	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 40V, Negative-QTOF	splash10-05fs-0910000000-1f4832dd4ea9e7a6bc7f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 10V, Positive-QTOF	splash10-0006-0269000000-932450ec96c381136227	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 20V, Positive-QTOF	splash10-0ab9-0920000000-65f8de4d874088e67d8f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 40V, Positive-QTOF	splash10-0ac0-0920000000-41e5323bebb6e386ac17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 10V, Negative-QTOF	splash10-0uk9-0890000000-b71a9a17e64b1d888458	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 20V, Negative-QTOF	splash10-0ul0-0960000000-ed0ab79d53d8752e1680	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Efaproxiral 40V, Negative-QTOF	splash10-006t-1910000000-23d87aabd7e36d490e9b	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

DB08486

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Efaproxiral

METLIN ID

Not Available

PubChem Compound

122335

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 Efaproxiral (HMDB0251711)

MOL for HMDB0251711 (Efaproxiral)

3D MOL for HMDB0251711 (Efaproxiral)

3D SDF for HMDB0251711 (Efaproxiral)

3D-SDF for HMDB0251711 (Efaproxiral)

PDB for HMDB0251711 (Efaproxiral)

3D PDB for HMDB0251711 (Efaproxiral)

SMILES for HMDB0251711 (Efaproxiral)

INCHI for HMDB0251711 (Efaproxiral)

Structure for HMDB0251711 (Efaproxiral)

3D Structure for HMDB0251711 (Efaproxiral)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra