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Showing metabocard for Dimethoate (HMDB0251379)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:44:16 UTC
Update Date2021-09-26 23:03:22 UTC
HMDB IDHMDB0251379
Secondary Accession NumbersNone
Metabolite Identification
Common NameDimethoate
DescriptionDimethoate, also known as phosphamide or dimethoic acid, belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group). Based on a literature review a significant number of articles have been published on Dimethoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethoate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251379 (Dimethoate)

  Mrv1652307282022212D          

 12 11  0  0  0  0            999 V2000
    0.1204   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -2.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251379 (Dimethoate)

HMDB0251379
     RDKit          3D
Dimethoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.4355    0.1116   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    0.0952   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -0.8794    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.6943    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.8950    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.3929   -0.2430 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    0.2717    0.0335 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7603    0.7752   -1.3922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    1.3099    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.6372    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.2836    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.9085   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    0.9816   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -0.8446   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.2017    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.7862   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -1.8748    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.8064    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    2.7820   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    3.2455    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    3.0556    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.4721    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -2.7208   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.2669   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0251379 (Dimethoate)

  Mrv1652307282022212D          

 12 11  0  0  0  0            999 V2000
    0.1204   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -2.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -1.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251379

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(=O)CSP(=S)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

> <INCHI_KEY>
MCWXGJITAZMZEV-UHFFFAOYSA-N

> <FORMULA>
C5H12NO3PS2

> <MOLECULAR_WEIGHT>
229.257

> <EXACT_MASS>
228.999621147

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.39666448689771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.341660304

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.927138456091878

> <JCHEM_PKA_STRONGEST_BASIC>
-4.504152717061468

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
55.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251379 (Dimethoate)

HMDB0251379
     RDKit          3D
Dimethoate
 24 23  0  0  0  0  0  0  0  0999 V2000
    4.4355    0.1116   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941    0.0952   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -0.8794    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -1.6943    1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.8950    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.3929   -0.2430 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    0.2717    0.0335 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.7603    0.7752   -1.3922 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    1.3099    1.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.6372    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.2836    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.9085   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685    0.9816   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050   -0.8446   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.2017    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946    0.7862   -0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -1.8748    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.8064    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    2.7820   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    3.2455    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    3.0556    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -2.4721    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6854   -2.7208   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838   -1.2669   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  5 17  1  0
  5 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

PDB for HMDB0251379 (Dimethoate)

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       0.225  -3.537   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.459  -4.458   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.054  -2.321   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.108  -4.771   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       5.523  -4.163   0.000  0.00  0.00           S+0
HETATM    7  P   UNK     0       6.757  -5.084   0.000  0.00  0.00           P+0
HETATM    8  S   UNK     0       5.836  -6.318   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       7.991  -6.005   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.406  -5.397   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.678  -3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.207  -4.031   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0251379 (Dimethoate)

COMPND    HMDB0251379
HETATM    1  C1  UNL     1       4.436   0.112  -0.365  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.994   0.095  -0.230  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.420  -0.879   0.634  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.132  -1.694   1.256  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.937  -0.895   0.771  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.168   0.393  -0.243  1.00  0.00           S  
HETATM    7  P1  UNL     1      -1.924   0.272   0.033  1.00  0.00           P  
HETATM    8  S2  UNL     1      -2.760   0.775  -1.392  1.00  0.00           S  
HETATM    9  O2  UNL     1      -2.330   1.310   1.318  1.00  0.00           O  
HETATM   10  C4  UNL     1      -2.272   2.637   0.961  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.312  -1.284   0.492  1.00  0.00           O  
HETATM   12  C5  UNL     1      -3.228  -1.909  -0.315  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.769   0.982  -0.968  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.805  -0.845  -0.825  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.890   0.202   0.651  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.395   0.786  -0.759  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.594  -1.875   0.356  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.605  -0.806   1.812  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.941   2.782  -0.073  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.660   3.245   1.678  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.316   3.056   1.050  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.930  -2.472   0.359  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.685  -2.721  -0.880  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.784  -1.267  -0.993  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16
CONECT    3    4    4    5
CONECT    5    6   17   18
CONECT    6    7
CONECT    7    8    8    9   11
CONECT    9   10
CONECT   10   19   20   21
CONECT   11   12
CONECT   12   22   23   24
END
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SMILES for HMDB0251379 (Dimethoate)

CNC(=O)CSP(=S)(OC)OC
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INCHI for HMDB0251379 (Dimethoate)

InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Dimethoxyphosphinothioylthio-N-methylacetamideChEBI
O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphateChEBI
PhosphamideChEBI
Phosphorodithioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) esterChEBI
O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphoric acidGenerator
Phosphorodithioate, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) esterGenerator
Dimethoic acidGenerator
Bi 58MeSH
Bi-58MeSH
RogorMeSH
Chemical FormulaC5H12NO3PS2
Average Molecular Weight229.257
Monoisotopic Molecular Weight228.999621147
IUPAC NameO,O-dimethyl {[(methylcarbamoyl)methyl]sulfanyl}phosphonothioate
Traditional Namedimethoate
CAS Registry NumberNot Available
SMILES
CNC(=O)CSP(=S)(OC)OC
InChI Identifier
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)
InChI KeyMCWXGJITAZMZEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic dithiophosphoric acids and derivatives
Sub ClassDithiophosphate O-esters
Direct ParentDithiophosphate O-esters
Alternative Parents
Substituents
  • Dithiophosphate s-ester
  • Dithiophosphate o-ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Sulfenyl compound
  • Organothiophosphorus compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2973
KEGG Compound IDC14326
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethoate
METLIN IDNot Available
PubChem Compound3082
PDB IDNot Available
ChEBI ID34714
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1309081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]