Showing metabocard for peracetic acid (MMDBc0054629)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:21:41 UTC
Update Date2024-09-28 03:25:06 UTC
Metabolite IDMMDBc0054629
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fd5f87332e8>

  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 #<Metabolite:0x00007fd5f87332e8>

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 #<Metabolite:0x00007fd5f87332e8>

  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>
MMDBc0054629

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fd5f87332e8>

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 #<Metabolite:0x00007fd5f87332e8>

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 #<Metabolite:0x00007fd5f87332e8>

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 #<Metabolite:0x00007fd5f87332e8>

CC(=O)OO
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INCHI for #<Metabolite:0x00007fd5f87332e8>

InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
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Synonyms
Molecular FormulaC2H4O3
Average Mass76.0514
Monoisotopic Mass76.016043994
IUPAC Nameethaneperoxoic acid
Traditional Nameperacetic acid
CAS Registry NumberNot Available
SMILES
CC(=O)OO
InChI Identifier
InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3
InChI KeyKFSLWBXXFJQRDL-UHFFFAOYSA-N