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Showing metabocard for Ethyl methylphosphonofluoridate (HMDB0252055)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:43:54 UTC
Update Date2021-09-26 23:04:25 UTC
HMDB IDHMDB0252055
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl methylphosphonofluoridate
DescriptionEthyl methylphosphonofluoridate, also known as ethylsarin, belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Based on a literature review a significant number of articles have been published on Ethyl methylphosphonofluoridate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl methylphosphonofluoridate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl methylphosphonofluoridate 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 HMDB0252055 (Ethyl methylphosphonofluoridate)

  Mrv1652309112111442D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
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3D MOL for HMDB0252055 (Ethyl methylphosphonofluoridate)

HMDB0252055
     RDKit          3D
Ethyl methylphosphonofluoridate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4504   -0.0592    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    0.1335   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9305    0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.6270    0.5075 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0999    0.5340   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -1.9450    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.1025    2.0767 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -0.1994    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.0470   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.7519   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.0546   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.1215   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.5582   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    0.2730   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.4840   -0.4153 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
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0252055 (Ethyl methylphosphonofluoridate)

  Mrv1652309112111442D          

  7  6  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252055

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOP(C)(F)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3

> <INCHI_KEY>
RIYPSXBGLXRZNJ-UHFFFAOYSA-N

> <FORMULA>
C3H8FO2P

> <MOLECULAR_WEIGHT>
126.067

> <EXACT_MASS>
126.024594659

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.342727003611063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl fluoro(methyl)phosphinate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
0.35678380500000023

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.494336588297939

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
25.345600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl fluoro(methyl)phosphinate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0252055 (Ethyl methylphosphonofluoridate)

HMDB0252055
     RDKit          3D
Ethyl methylphosphonofluoridate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4504   -0.0592    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    0.1335   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979   -0.9305    0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -0.6270    0.5075 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.0999    0.5340   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -1.9450    0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -0.1025    2.0767 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -0.1994    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7569   -1.0470   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.7519   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0130    0.0546   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.1215   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.5582   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    0.2730   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.4840   -0.4153 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
  4  6  2  0
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0252055 (Ethyl methylphosphonofluoridate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0252055 (Ethyl methylphosphonofluoridate)

COMPND    HMDB0252055
HETATM    1  C1  UNL     1       2.450  -0.059   0.056  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.003   0.134  -0.377  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.298  -0.930   0.156  1.00  0.00           O  
HETATM    4  P1  UNL     1      -1.294  -0.627   0.507  1.00  0.00           P  
HETATM    5  C3  UNL     1      -2.100   0.534  -0.598  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.051  -1.945   0.411  1.00  0.00           O  
HETATM    7  F1  UNL     1      -1.457  -0.102   2.077  1.00  0.00           F  
HETATM    8  H1  UNL     1       2.403  -0.199   1.160  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.757  -1.047  -0.371  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.111   0.752  -0.264  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.013   0.055  -1.492  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.649   1.122  -0.063  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.743   1.558  -0.385  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.850   0.273  -1.646  1.00  0.00           H  
HETATM   15  H8  UNL     1      -3.189   0.484  -0.415  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    6    6    7
CONECT    5   13   14   15
END
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SMILES for HMDB0252055 (Ethyl methylphosphonofluoridate)

CCOP(C)(F)=O
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INCHI for HMDB0252055 (Ethyl methylphosphonofluoridate)

InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl methylphosphonofluoridic acidGenerator
EthylsarinHMDB
Ethylsarin, (+-)-isomerHMDB
Chemical FormulaC3H8FO2P
Average Molecular Weight126.067
Monoisotopic Molecular Weight126.024594659
IUPAC Nameethyl fluoro(methyl)phosphinate
Traditional Nameethyl fluoro(methyl)phosphinate
CAS Registry NumberNot Available
SMILES
CCOP(C)(F)=O
InChI Identifier
InChI=1S/C3H8FO2P/c1-3-6-7(2,4)5/h3H2,1-2H3
InChI KeyRIYPSXBGLXRZNJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassPhosphonic acid esters
Direct ParentPhosphonic acid esters
Alternative Parents
Substituents
  • Phosphonic acid ester
  • Alkylphosphonofluoridic acid or ester derivatives
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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 ID141072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound160541
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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 ]