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Showing metabocard for Chlorocarbonic acid (HMDB0250109)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:04:57 UTC
Update Date2021-09-26 23:01:22 UTC
HMDB IDHMDB0250109
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorocarbonic acid
DescriptionChlorocarbonic acid, also known as chlorocarbonate or carbonochloridic acid, belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof. Based on a literature review very few articles have been published on Chlorocarbonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorocarbonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorocarbonic acid 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 HMDB0250109 (Chlorocarbonic acid)


  Mrv1652309112109052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for HMDB0250109 (Chlorocarbonic acid)

HMDB0250109
     RDKit          3D
Chlorocarbonic acid
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.6357    1.4062   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    0.2130   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.2098   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.9557    0.3893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -0.4537    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
M  END
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3D SDF for HMDB0250109 (Chlorocarbonic acid)


  Mrv1652309112109052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250109

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/CHClO2/c2-1(3)4/h(H,3,4)

> <INCHI_KEY>
AOGYCOYQMAVAFD-UHFFFAOYSA-N

> <FORMULA>
CHClO2

> <MOLECULAR_WEIGHT>
80.47

> <EXACT_MASS>
79.966507

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
5.371831141910489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloroformic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.7833810106666665

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.26644213751869117

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
13.3567

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroformic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250109 (Chlorocarbonic acid)

HMDB0250109
     RDKit          3D
Chlorocarbonic acid
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.6357    1.4062   -0.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326    0.2130   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -0.2098   -0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -0.9557    0.3893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -0.4537    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
M  END
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PDB for HMDB0250109 (Chlorocarbonic acid)

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0250109 (Chlorocarbonic acid)

COMPND    HMDB0250109
HETATM    1  O1  UNL     1       0.636   1.406  -0.239  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.333   0.213  -0.127  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.938  -0.210  -0.409  1.00  0.00           O  
HETATM    4 CL1  UNL     1       1.502  -0.956   0.389  1.00  0.00          CL  
HETATM    5  H1  UNL     1      -1.532  -0.454   0.385  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    5
END
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SMILES for HMDB0250109 (Chlorocarbonic acid)

OC(Cl)=O
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INCHI for HMDB0250109 (Chlorocarbonic acid)

InChI=1S/CHClO2/c2-1(3)4/h(H,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ChlorocarbonateGenerator
Carbonochloridic acidMeSH
Chloroformic acidMeSH
Chemical FormulaCHClO2
Average Molecular Weight80.47
Monoisotopic Molecular Weight79.966507
IUPAC Namechloroformic acid
Traditional Namechloroformic acid
CAS Registry NumberNot Available
SMILES
OC(Cl)=O
InChI Identifier
InChI=1S/CHClO2/c2-1(3)4/h(H,3,4)
InChI KeyAOGYCOYQMAVAFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives
Alternative Parents
Substituents
  • Carbonic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP0.33ALOGPS
logP0.78ChemAxon
logS0.4ALOGPS
pKa (Strongest Acidic)0.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.36 m³·mol⁻¹ChemAxon
Polarizability5.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+119.99830932474
DeepCCS[M-H]-118.20730932474
DeepCCS[M-2H]-153.66530932474
DeepCCS[M+Na]+127.64530932474
AllCCS[M+H]+122.532859911
AllCCS[M+H-H2O]+118.132859911
AllCCS[M+NH4]+126.632859911
AllCCS[M+Na]+127.832859911
AllCCS[M-H]-144.032859911
AllCCS[M+Na-2H]-150.832859911
AllCCS[M+HCOO]-158.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chlorocarbonic acidOC(Cl)=O1354.4Standard polar33892256
Chlorocarbonic acidOC(Cl)=O692.9Standard non polar33892256
Chlorocarbonic acidOC(Cl)=O721.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chlorocarbonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b754a85a7eba19cac8c22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorocarbonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorocarbonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorocarbonic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorocarbonic acid 10V, Positive-QTOFsplash10-001i-9000000000-e6a3a477e22b7ffe832a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorocarbonic acid 20V, Positive-QTOFsplash10-001i-9000000000-553dab1e1581b11ae4dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorocarbonic acid 40V, Positive-QTOFsplash10-0006-9000000000-65b2b950955403c27dda2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorocarbonic acid 10V, Negative-QTOFsplash10-0059-9000000000-8d8e56b9c79860c48e892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorocarbonic acid 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorocarbonic acid 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
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 ID144299
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkChloroformic acid
METLIN IDNot Available
PubChem Compound164602
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 ]