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Showing metabocard for Perchloric acid (HMDB0256308)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:39:57 UTC
Update Date2021-09-26 23:11:52 UTC
HMDB IDHMDB0256308
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerchloric acid
Descriptionperchloric acid, also known as [clo3(OH)] or HCLO4, belongs to the class of inorganic compounds known as non-metal perchlorates. These are inorganic non-metallic compounds containing a perchlorate as its largest oxoanion. Based on a literature review very few articles have been published on perchloric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perchloric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perchloric 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 HMDB0256308 (Perchloric acid)


  Mrv1533004241520362D          

  5  4  0  0  0  0            999 V2000
    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 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  END
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3D MOL for HMDB0256308 (Perchloric acid)

HMDB0256308
     RDKit          3D
Perchloric acid
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6653    1.3688   -0.9060 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3523   -0.0009    0.0277 Cl  0  0  0  0  0  4  0  0  0  0  0  0
   -0.8523   -1.3663   -0.8742 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2931    0.1063    1.4624 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2616   -0.1205    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    0.0126   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
M  CHG  4   1  -1   2   3   3  -1   4  -1
M  END
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3D SDF for HMDB0256308 (Perchloric acid)


  Mrv1533004241520362D          

  5  4  0  0  0  0            999 V2000
    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 Cl  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256308

> <DATABASE_NAME>
hmdb

> <SMILES>
O[Cl](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)

> <INCHI_KEY>
VLTRZXGMWDSKGL-UHFFFAOYSA-N

> <FORMULA>
ClHO4

> <MOLECULAR_WEIGHT>
100.45

> <EXACT_MASS>
99.9563362

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.565004662054578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
perchloric acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-0.09765369733333332

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.061066750225243

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
13.0296

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
perchloric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256308 (Perchloric acid)

HMDB0256308
     RDKit          3D
Perchloric acid
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.6653    1.3688   -0.9060 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3523   -0.0009    0.0277 Cl  0  0  0  0  0  4  0  0  0  0  0  0
   -0.8523   -1.3663   -0.8742 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2931    0.1063    1.4624 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2616   -0.1205    0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    0.0126   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
M  CHG  4   1  -1   2   3   3  -1   4  -1
M  END
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PDB for HMDB0256308 (Perchloric acid)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    2 Cl   UNK     0       1.540   0.000   0.000  0.00  0.00          Cl+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0256308 (Perchloric acid)

COMPND    HMDB0256308
HETATM    1  O1  UNL     1      -0.665   1.369  -0.906  1.00  0.00           O1-
HETATM    2 CL1  UNL     1      -0.352  -0.001   0.028  1.00  0.00          CL3+
HETATM    3  O2  UNL     1      -0.852  -1.366  -0.874  1.00  0.00           O1-
HETATM    4  O3  UNL     1      -1.293   0.106   1.462  1.00  0.00           O1-
HETATM    5  O4  UNL     1       1.262  -0.121   0.513  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.901   0.013  -0.223  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6
END
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SMILES for HMDB0256308 (Perchloric acid)

O[Cl](=O)(=O)=O
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INCHI for HMDB0256308 (Perchloric acid)

InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[ClO3(OH)]ChEBI
HClO4ChEBI
PerchlorsaeureChEBI
UeberchlorsaeureChEBI
PerchlateGenerator
Perchlic acidGenerator
Chemical FormulaClHO4
Average Molecular Weight100.45
Monoisotopic Molecular Weight99.9563362
IUPAC Nameperchloric acid
Traditional Nameperchloric acid
CAS Registry NumberNot Available
SMILES
O[Cl](=O)(=O)=O
InChI Identifier
InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)
InChI KeyVLTRZXGMWDSKGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal perchlorates. These are inorganic non-metallic compounds containing a perchlorate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal perchlorates
Direct ParentNon-metal perchlorates
Alternative Parents
Substituents
  • Non-metal perchlorate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
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
PropertyValueSource
logP-1.2ALOGPS
logP-0.098ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.03 m³·mol⁻¹ChemAxon
Polarizability5.57 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+114.65830932474
DeepCCS[M-H]-111.85730932474
DeepCCS[M-2H]-148.14830932474
DeepCCS[M+Na]+122.76830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.8252 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid888.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid381.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid136.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid299.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid139.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid283.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid324.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)439.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid611.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid102.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid769.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid325.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate671.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA293.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water302.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Perchloric acidO[Cl](=O)(=O)=O1410.6Standard polar33892256
Perchloric acidO[Cl](=O)(=O)=O675.2Standard non polar33892256
Perchloric acidO[Cl](=O)(=O)=O586.2Semi standard non polar33892256
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 ID22669
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerchloric acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID29221
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 ]