Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:35:16 UTC

Update Date

2021-09-26 23:03:08 UTC

HMDB ID

HMDB0251255

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Difenoconazole

Description

Difenoconazole belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on Difenoconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Difenoconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Difenoconazole 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


  Mrv0541 04251301002D          

 27 30  0  0  0  0            999 V2000
    2.1753   -3.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    2.7377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -1.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -3.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
M  END

HMDB0251255
     RDKit          3D
Difenoconazole
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.4274    2.2424   -1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.2364   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.7789    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.7674    1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0649    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -1.5142    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342   -1.8103    0.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.2651    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -2.4107    0.8859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -2.0565    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.6840    2.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.2520   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    1.1809    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    1.4583    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    0.8202   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.0534   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    0.3705   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    0.6967   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    0.0076   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561   -0.9957    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -1.8733    1.2318 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -1.2851    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.6226    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.1044   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.3805   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.5566   -2.2331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    0.1857   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    2.0708   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    3.2879   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    2.0713   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    0.9045   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    1.9745    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    2.6993    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.6972    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -2.2047   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -2.4757   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -2.0727    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.6837    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    2.1821    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    1.4870   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    0.2670   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.0852    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.9009    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.6184   -2.2663 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
  5 27  1  0
 27  2  1  0
 11  7  1  0
 25 12  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv0541 04251301002D          

 27 30  0  0  0  0            999 V2000
    2.1753   -3.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    2.7377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -3.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482   -2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -1.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3043   -3.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -3.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251255

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

> <INCHI_KEY>
BQYJATMQXGBDHF-UHFFFAOYSA-N

> <FORMULA>
C19H17Cl2N3O3

> <MOLECULAR_WEIGHT>
406.263

> <EXACT_MASS>
405.064696839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.81652545177639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.85871999

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.241720895153188

> <JCHEM_POLAR_SURFACE_AREA>
58.400000000000006

> <JCHEM_REFRACTIVITY>
113.98050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenoconazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251255
     RDKit          3D
Difenoconazole
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.4274    2.2424   -1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.2364   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.7789    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.7674    1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0649    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -1.5142    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342   -1.8103    0.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.2651    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -2.4107    0.8859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -2.0565    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.6840    2.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.2520   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    1.1809    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    1.4583    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    0.8202   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.0534   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    0.3705   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    0.6967   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    0.0076   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561   -0.9957    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -1.8733    1.2318 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -1.2851    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.6226    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.1044   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.3805   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.5566   -2.2331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    0.1857   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    2.0708   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    3.2879   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    2.0713   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    0.9045   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    1.9745    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    2.6993    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.6972    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -2.2047   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -2.4757   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -2.0727    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.6837    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    2.1821    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    1.4870   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    0.2670   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.0852    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.9009    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.6184   -2.2663 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
  5 27  1  0
 27  2  1  0
 11  7  1  0
 25 12  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1 Cl   UNK     0       4.061  -5.966   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       4.536  -4.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.506  -3.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.982  -1.893   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.951  -0.748   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.427   0.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.397   1.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.873   3.326   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.379   3.646   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       4.855   5.110   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       5.409   2.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.934   1.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.488  -1.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.519  -2.717   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.043  -4.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.073  -5.326   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.319  -6.231   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.843  -7.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.748  -8.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.303  -7.696   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.827  -6.231   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.104  -4.182   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.610  -4.502   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      10.754  -3.471   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.088  -4.241   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      11.768  -5.747   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.236  -5.909   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15    2   14   16                                                  
CONECT   16   15   17   21   22                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   16                                                       
CONECT   22   16   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0251255
HETATM    1  C1  UNL     1      -3.427   2.242  -1.750  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.556   1.236  -0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.072   1.779   0.688  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.312   0.767   1.233  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.926  -0.065   0.171  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.053  -1.514   0.615  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.434  -1.810   0.993  1.00  0.00           N  
HETATM    8  C6  UNL     1      -4.389  -2.265   0.163  1.00  0.00           C  
HETATM    9  N2  UNL     1      -5.513  -2.411   0.886  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.275  -2.057   2.143  1.00  0.00           C  
HETATM   11  N3  UNL     1      -3.970  -1.684   2.191  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.511   0.252  -0.148  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.201   1.181   0.598  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.513   1.458   0.327  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.173   0.820  -0.702  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.486   1.053  -1.024  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.563   0.371  -0.497  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.838   0.697  -0.900  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.924   0.008  -0.369  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.756  -0.996   0.552  1.00  0.00           C  
HETATM   21 CL1  UNL     1       8.108  -1.873   1.232  1.00  0.00          CL  
HETATM   22  C16 UNL     1       5.461  -1.285   0.923  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.382  -0.623   0.416  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.477  -0.104  -1.452  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.144  -0.381  -1.170  1.00  0.00           C  
HETATM   26 CL2  UNL     1      -0.634  -1.557  -2.233  1.00  0.00          CL  
HETATM   27  O3  UNL     1      -2.706   0.186  -0.909  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.285   2.071  -2.432  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.498   3.288  -1.394  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.488   2.071  -2.342  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.614   0.905  -0.528  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.922   1.974   1.396  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.491   2.699   0.479  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.357  -1.697   1.468  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.763  -2.205  -0.180  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.276  -2.476  -0.891  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.996  -2.073   2.944  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.289   1.684   1.396  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.099   2.182   0.895  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.027   1.487  -1.630  1.00  0.00           H  
HETATM   41  H14 UNL     1       7.924   0.267  -0.688  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.337  -2.085   1.657  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.368  -0.901   0.753  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.976  -0.618  -2.266  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27   31
CONECT    3    4   32   33
CONECT    4    5
CONECT    5    6   12   27
CONECT    6    7   34   35
CONECT    7    8   11
CONECT    8    9    9   36
CONECT    9   10
CONECT   10   11   11   37
CONECT   12   13   13   25
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   24
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   22
CONECT   22   23   23   42
CONECT   23   43
CONECT   24   25   25   44
CONECT   25   26
END

HMDB0251255
     RDKit          3D
Difenoconazole
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.4274    2.2424   -1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    1.2364   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    1.7789    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.7674    1.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -0.0649    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -1.5142    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342   -1.8103    0.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -2.2651    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -2.4107    0.8859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754   -2.0565    2.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.6840    2.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    0.2520   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    1.1809    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    1.4583    0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    0.8202   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    1.0534   -1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    0.3705   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    0.6967   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    0.0076   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7561   -0.9957    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -1.8733    1.2318 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4612   -1.2851    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816   -0.6226    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.1044   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438   -0.3805   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -1.5566   -2.2331 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    0.1857   -0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    2.0708   -2.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    3.2879   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    2.0713   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    0.9045   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    1.9745    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    2.6993    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571   -1.6972    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -2.2047   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -2.4757   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -2.0727    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    1.6837    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    2.1821    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    1.4870   -1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    0.2670   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -2.0852    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -0.9009    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.6184   -2.2663 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 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  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
  5 27  1  0
 27  2  1  0
 11  7  1  0
 25 12  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Difenoconazol	ChEMBL

Chemical Formula

C₁₉H₁₇Cl₂N₃O₃

Average Molecular Weight

406.263

Monoisotopic Molecular Weight

405.064696839

IUPAC Name

1-({2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

Traditional Name

difenoconazole

CAS Registry Number

Not Available

SMILES

CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

InChI Key

BQYJATMQXGBDHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Chlorobenzene
Ketal
Halobenzene
Aryl chloride
Aryl halide
Meta-dioxolane
Azole
Heteroaromatic compound
1,2,4-triazole
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:81760 )
dioxolane (CHEBI:81760 )
triazoles (CHEBI:81760 )
cyclic ketal (CHEBI:81760 )
triazole fungicide (CHEBI:81760 )
conazole fungicide (CHEBI:81760 )
Conazole fungicides (C18459 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0251255)

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	4.18	ALOGPS
logP	4.86	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	58.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	113.98 m³·mol⁻¹	ChemAxon
Polarizability	38.82 Å³	ChemAxon
Number of Rings	4	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]+	197.01	30932474
DeepCCS	[M-H]-	194.652	30932474
DeepCCS	[M-2H]-	228.734	30932474
DeepCCS	[M+Na]+	203.962	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.6	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Difenoconazole	CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1	4111.8	Standard polar	33892256
Difenoconazole	CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1	2888.3	Standard non polar	33892256
Difenoconazole	CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1	3023.2	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 - Difenoconazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9023000000-ea5704f754eaf5299869	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Difenoconazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01b9-4696000000-db326a3d603f54518d5c	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 - Difenoconazole 35V, Positive-QTOF	splash10-0f79-0079000000-9b88cf6e5909b7d45d16	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 15V, Positive-QTOF	splash10-0a4i-0000900000-3053e4a0a979a7206562	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 45V, Positive-QTOF	splash10-0udi-0090000000-15f5ca653f00ea45daa0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 30V, Positive-QTOF	splash10-0udi-0091000000-cb0c97ae96929a2f5432	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 15V, Positive-QTOF	splash10-0a4i-0000900000-608c632db7a9468fb3b1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 60V, Positive-QTOF	splash10-0udi-0290000000-bfb90bf5e3c018fad963	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 45V, Positive-QTOF	splash10-0udi-0090000000-2eacea58497fadedeca1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 15V, Positive-QTOF	splash10-0a4i-0001900000-9806cc5ead365c8ee36e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 30V, Positive-QTOF	splash10-0udi-0092100000-da0496ed4c42f62ddeb4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 45V, Positive-QTOF	splash10-0udi-0090000000-cb298e1a46e0a954d0ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 50V, Positive-QTOF	splash10-0udi-0390000000-6705241c665e660047d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 10V, Positive-QTOF	splash10-0a4r-0930800000-a479da71a4305469d74a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 35V, Positive-QTOF	splash10-0zfr-0190500000-26f33ca71fbfb4388fff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 20V, Positive-QTOF	splash10-0pb9-0084900000-7af9c135021ca0aef9b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 40V, Positive-QTOF	splash10-0udi-0090000000-4e2a9250675736a9148e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 60V, Positive-QTOF	splash10-0udi-0390000000-ab5d44996dc8b7713104	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 35V, Positive-QTOF	splash10-0f79-0079000000-650c1df9ed18fc4ba036	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 30V, Positive-QTOF	splash10-0udi-0390000000-793c4f193127b50d447f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 75V, Positive-QTOF	splash10-0f79-0920000000-8f8f58d0101fbd13449d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 60V, Positive-QTOF	splash10-0udi-0790000000-76e0b77a35a3d80fee00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 10V, Positive-QTOF	splash10-0a4r-0930800000-9450a54c9981f2cb3f11	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 20V, Positive-QTOF	splash10-0pb9-0084900000-dba8793673e5df9c3033	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 45V, Positive-QTOF	splash10-0udi-0090000000-e4e7a1419dc3395a5db3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 30V, Positive-QTOF	splash10-0udi-0092100000-4b44b294857cb05ead04	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Difenoconazole 90V, Positive-QTOF	splash10-0f9i-2900000000-bbc83797ac92a376f66c	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

77730

KEGG Compound ID

C18459

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

81760

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1664141

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 Difenoconazole (HMDB0251255)

MOL for HMDB0251255 (Difenoconazole)

3D MOL for HMDB0251255 (Difenoconazole)

3D SDF for HMDB0251255 (Difenoconazole)

3D-SDF for HMDB0251255 (Difenoconazole)

PDB for HMDB0251255 (Difenoconazole)

3D PDB for HMDB0251255 (Difenoconazole)

SMILES for HMDB0251255 (Difenoconazole)

INCHI for HMDB0251255 (Difenoconazole)

Structure for HMDB0251255 (Difenoconazole)

3D Structure for HMDB0251255 (Difenoconazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra