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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
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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
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
Predicted Chromatographic Properties
Spectra
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.. .