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Showing metabocard for Peracetic acid (HMDB0031608)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:20 UTC
Update Date2023-02-21 17:20:59 UTC
HMDB IDHMDB0031608
Secondary Accession Numbers
  • HMDB31608
Metabolite Identification
Common NamePeracetic acid
DescriptionBleaching agent for food starch. Peracetic acid is a component of antimicrobial washes for poultry carcasses and fruit.Peracetic acid (also known as peroxyacetic acid, or PAA), is a organic compound with the formula CH3CO3H. This organic peroxide is a colorless liquid with a characteristic acrid odor reminiscent of acetic acid. It can be highly corrosive. Peracetic acid can be used as a bleaching agent especially for Kraft pulp. It is used at weakly acidic pH and relatively low temperature. It is a relative efficient and selective bleaching agent, and it is often used as an alternative to chlorine dioxide and elemental chlorine in totally chlorine free bleaching sequences (TCF). It is however relatively expensive, and is difficult to store due to its high reactivity. This has limited its use. Peracetic acid is a much weaker acid than the parent acetic acid, with a pKa of 8.2. Peracetic acid is an ideal antimicrobial agent due to its high oxidizing potential. It is broadly effective against microorganisms and is not deactivated by catalase and peroxidase, the enzymes that break down hydrogen peroxide. It also breaks down in food to safe and environmentally friendly residues (acetic acid and hydrogen peroxide), and therefore can be used in non-rinse applications. It can be used over a wide temperature range (0-40 °C), wide pH range (3.0-7.5), in clean-in-place (CIP) processes, in hard water conditions, and is not affected by protein residues
Structure
Data?1677000059
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031608 (Peracetic acid)


  Mrv0541 05061306022D          

  5  4  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
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3D MOL for HMDB0031608 (Peracetic acid)

HMDB0031608
     RDKit          3D
Peracetic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3463    0.0176   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    0.0680   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    0.9349   -1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.7741    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -0.6356    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    1.0635   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -0.4087    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.4925   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.2268   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
M  END
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3D SDF for HMDB0031608 (Peracetic acid)


  Mrv0541 05061306022D          

  5  4  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031608

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3

> <INCHI_KEY>
KFSLWBXXFJQRDL-UHFFFAOYSA-N

> <FORMULA>
C2H4O3

> <MOLECULAR_WEIGHT>
76.0514

> <EXACT_MASS>
76.016043994

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.168990113203539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethaneperoxoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-0.3043094513333333

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.691986996263303

> <JCHEM_PKA_STRONGEST_BASIC>
-5.995324887834838

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
14.2807

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peracetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0031608 (Peracetic acid)

HMDB0031608
     RDKit          3D
Peracetic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.3463    0.0176   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    0.0680   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    0.9349   -1.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -0.7741    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -0.6356    0.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269    1.0635   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -0.4087    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650   -0.4925   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.2268   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  5  9  1  0
M  END
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PDB for HMDB0031608 (Peracetic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   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    5                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    2    4                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031608 (Peracetic acid)

COMPND    HMDB0031608
HETATM    1  C1  UNL     1      -1.346   0.018  -0.509  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.124   0.068  -0.502  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.698   0.935  -1.209  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.940  -0.774   0.231  1.00  0.00           O  
HETATM    5  O3  UNL     1       2.267  -0.636   0.160  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.727   1.064  -0.544  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.732  -0.409   0.441  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.765  -0.492  -1.391  1.00  0.00           H  
HETATM    9  H4  UNL     1       2.543   0.227  -0.251  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    9
END
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SMILES for HMDB0031608 (Peracetic acid)

CC(=O)OO
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INCHI for HMDB0031608 (Peracetic acid)

InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AcecideChEBI
Acetic peroxideChEBI
Acetyl hydroperoxideChEBI
Acide peracetiqueChEBI
Acido peroxiaceticoChEBI
Desoxon 1ChEBI
EstosterilChEBI
Ethaneperoxic acidChEBI
Monoperacetic acidChEBI
Osbon acChEBI
PAAChEBI
Peroxoacetic acidChEBI
Peroxyacetic acidChEBI
Proxitane 4002ChEBI
EthaneperoxateGenerator
MonoperacetateGenerator
PeroxoacetateGenerator
PeroxyacetateGenerator
PeracetateGenerator
Ethaneperoxoic acid, 9ciHMDB
Hydroperoxide, acetylHMDB
Peroxacetic acidHMDB
Acid, peroxyaceticHMDB
Desoxone 1HMDB
DialaxHMDB
Desoxone1HMDB
Zinc peracetateHMDB
Desoxone-1HMDB
Peracetate, sodiumHMDB
Peracetic acid, sodium saltHMDB
Peroxyethanoic acidHMDB
Acid, peraceticHMDB
Acid, peroxyethanoicHMDB
Peracetate, zincHMDB
Sodium peracetateHMDB
Chemical FormulaC2H4O3
Average Molecular Weight76.0514
Monoisotopic Molecular Weight76.016043994
IUPAC Nameethaneperoxoic acid
Traditional Nameperacetic acid
CAS Registry Number79-21-0
SMILES
CC(=O)OO
InChI Identifier
InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
InChI KeyKFSLWBXXFJQRDL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Acetate salt
  • Peroxycarboxylic acid
  • Hydroperoxide
  • Carboxylic acid salt
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point0.1 °CNot Available
Boiling Point110.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-0.301 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility366 g/LALOGPS
logP-0.7ALOGPS
logP-0.3ChemAxon
logS0.68ALOGPS
pKa (Strongest Acidic)7.69ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.28 m³·mol⁻¹ChemAxon
Polarizability6.17 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
DarkChem[M+H]+112.80931661259
DarkChem[M-H]-106.33631661259
DeepCCS[M+H]+118.94930932474
DeepCCS[M-H]-117.05330932474
DeepCCS[M-2H]-152.4930932474
DeepCCS[M+Na]+126.89630932474
AllCCS[M+H]+123.632859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+127.832859911
AllCCS[M+Na]+129.032859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-134.232859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Peracetic acidCC(=O)OO1268.3Standard polar33892256
Peracetic acidCC(=O)OO694.9Standard non polar33892256
Peracetic acidCC(=O)OO671.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Peracetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000x-9000000000-94eed572be142ec278662017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peracetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 10V, Positive-QTOFsplash10-004i-9000000000-6553de695926eae56bb72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 20V, Positive-QTOFsplash10-056r-9000000000-c5195a41a03f01b522a72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 40V, Positive-QTOFsplash10-0006-9000000000-81afd8be5810c1213bbc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 10V, Negative-QTOFsplash10-004i-9000000000-6f900775011609e712952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 20V, Negative-QTOFsplash10-004i-9000000000-b32c4a1beda61a24f8da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 40V, Negative-QTOFsplash10-0a4l-9000000000-8875ee5443dc73ad8e9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 10V, Positive-QTOFsplash10-0006-9000000000-1dd0dac3c824c3b799532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 20V, Positive-QTOFsplash10-0006-9000000000-32b9b2d82267131fb5b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 10V, Negative-QTOFsplash10-004i-9000000000-fec481e8e940c73f582d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 20V, Negative-QTOFsplash10-004i-9000000000-3acbfc407304332831d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peracetic acid 40V, Negative-QTOFsplash10-0006-9000000000-fc5770096400547497d32021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008244
KNApSAcK IDNot Available
Chemspider ID6336
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPeracetic_acid
METLIN IDNot Available
PubChem Compound6585
PDB IDF50
ChEBI ID42530
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1272901
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Frosner G, Jentsch G, Uthemann H: [Destroying of antigenicity and influencing the immunochemical reactivity of hepatitis B virus antigens (HBsAg, HBcAg and HBeAg) through disinfectants--a proposed method for testing (author's transl)]. Zentralbl Bakteriol Mikrobiol Hyg B. 1982 Apr;176(1):1-14. [PubMed:6180573 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .