Mrv1718007201812032D          

  5  4  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14556

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.168990113204395

> <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

> <DRUGBANK_ID>
DB14556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Peracetic acid

> <SYNONYMS>
Acide peracetique; Acido peroxiacetico; Ethaneperoxic acid; Ethaneperoxoic acid; PAA; Peroxoacetic acid; Peroxyacetic acid

> <PRODUCTS>
Bacteria Zero Premium; Blowhale Deodorant Senitizer; Care Plus; Clean Works; Cygzyme plus; Dr.Vir Germ Peroxyacetic acid Multi-disinfectant; Dr.Vir Germ Peroyxacetic acid Multi-disinfectant; Joycare; PU US Phytoncide; Peraflu D; Pu Us Lemon; Pu Us Pure; TLCUO Phytoncide; Tlcuo Lemon; Tlcuo Pure; Unicare; Weclean C2 Tlcuo

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