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Showing metabocard for Benzodioxaphosphorin (HMDB0249013)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:29:36 UTC
Update Date2021-09-26 22:59:36 UTC
HMDB IDHMDB0249013
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzodioxaphosphorin
DescriptionBenzodioxaphosphorin belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. Based on a literature review a significant number of articles have been published on Benzodioxaphosphorin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzodioxaphosphorin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzodioxaphosphorin 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 HMDB0249013 (Benzodioxaphosphorin)

  Mrv1652309112105292D          

 10 11  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
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3D MOL for HMDB0249013 (Benzodioxaphosphorin)

HMDB0249013
     RDKit          3D
Benzodioxaphosphorin
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0068   -0.8187    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.3953    0.6054 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    1.9845    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    1.9633    0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.9304    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.2357   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.3222   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.0181   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -1.3575   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.4011    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.8805    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    2.2945   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.5802   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -1.8082   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -2.4220    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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3D SDF for HMDB0249013 (Benzodioxaphosphorin)

  Mrv1652309112105292D          

 10 11  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249013

> <DATABASE_NAME>
hmdb

> <SMILES>
O1OC2=CC=CC=C2C=P1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5O2P/c1-2-4-7-6(3-1)5-10-9-8-7/h1-5H

> <INCHI_KEY>
MDPMTBHLKWGTST-UHFFFAOYSA-N

> <FORMULA>
C7H5O2P

> <MOLECULAR_WEIGHT>
152.089

> <EXACT_MASS>
152.002716399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.083506681564126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-benzodioxaphosphinine

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.9546

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.753183244746424

> <JCHEM_PKA_STRONGEST_BASIC>
-5.289295450745635

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.57770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-benzodioxaphosphinine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249013 (Benzodioxaphosphorin)

HMDB0249013
     RDKit          3D
Benzodioxaphosphorin
 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0068   -0.8187    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    0.3953    0.6054 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    1.9845    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    1.9633    0.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.9304    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    1.2357   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098    0.3222   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.0181   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -1.3575   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286   -0.4011    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.8805    0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    2.2945   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.5802   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -1.8082   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130   -2.4220    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  1  1  0
 10  5  1  0
  1 11  1  0
  6 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
M  END
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PDB for HMDB0249013 (Benzodioxaphosphorin)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  P   UNK     0       4.001  -0.770   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0249013 (Benzodioxaphosphorin)

COMPND    HMDB0249013
HETATM    1  C1  UNL     1       2.007  -0.819   0.416  1.00  0.00           C  
HETATM    2  P1  UNL     1       3.130   0.395   0.605  1.00  0.00           P  
HETATM    3  O1  UNL     1       2.478   1.985   0.435  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.205   1.963   0.185  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.312   0.930   0.037  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.027   1.236  -0.235  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.010   0.322  -0.404  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.676  -1.018  -0.303  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.366  -1.357  -0.036  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.629  -0.401   0.134  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.177  -1.881   0.478  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.312   2.294  -0.319  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.038   0.580  -0.613  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.395  -1.808  -0.424  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.113  -2.422   0.042  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3
CONECT    3    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   12
CONECT    7    8    8   13
CONECT    8    9   14
CONECT    9   10   10   15
END
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SMILES for HMDB0249013 (Benzodioxaphosphorin)

O1OC2=CC=CC=C2C=P1
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INCHI for HMDB0249013 (Benzodioxaphosphorin)

InChI=1S/C7H5O2P/c1-2-4-7-6(3-1)5-10-9-8-7/h1-5H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H5O2P
Average Molecular Weight152.089
Monoisotopic Molecular Weight152.002716399
IUPAC Name1,2,3-benzodioxaphosphinine
Traditional Name1,2,3-benzodioxaphosphinine
CAS Registry NumberNot Available
SMILES
O1OC2=CC=CC=C2C=P1
InChI Identifier
InChI=1S/C7H5O2P/c1-2-4-7-6(3-1)5-10-9-8-7/h1-5H
InChI KeyMDPMTBHLKWGTST-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNot Available
Sub ClassNot Available
Direct ParentBenzenoids
Alternative Parents
Substituents
  • Benzenoid
  • Phosphacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 ID14734566
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21287174
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 ]