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Showing metabocard for 2'-Hydroxyacetanilide (HMDB0061919)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:20 UTC
Update Date2023-02-21 17:30:34 UTC
HMDB IDHMDB0061919
Secondary Accession Numbers
  • HMDB61919
Metabolite Identification
Common Name2'-Hydroxyacetanilide
Description2'-Hydroxyacetanilide, also known as 2-(acetylamino)phenol or acet-O-aminofenol, belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. 2'-Hydroxyacetanilide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000634
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061919 (2'-Hydroxyacetanilide)


  Mrv1652310161916352D          

 11 11  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061919 (2'-Hydroxyacetanilide)

HMDB0061919
     RDKit          3D
2'-Hydroxyacetanilide
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.4897    0.0083   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -0.4549   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -1.4749   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    0.3034    0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.0544    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -1.0199   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -1.2879   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.4232   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    0.6496    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.9242    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    2.0157    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.8468   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.5032    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    0.7207   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.1506    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.7238   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.1283   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -0.6016   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    1.3251    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    2.3061    1.6125 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0061919 (2'-Hydroxyacetanilide)


  Mrv1652310161916352D          

 11 11  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061919

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)

> <INCHI_KEY>
ADVGKWPZRIDURE-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.44510713370702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyphenyl)ethanimidic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
2.2848475319999997

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.452380443769908

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.440115190832708

> <JCHEM_PKA_STRONGEST_BASIC>
-0.032141795613778945

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
43.657

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxyphenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061919 (2'-Hydroxyacetanilide)

HMDB0061919
     RDKit          3D
2'-Hydroxyacetanilide
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.4897    0.0083   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703   -0.4549   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -1.4749   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    0.3034    0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.0544    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185   -1.0199   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -1.2879   -0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.4232   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6145    0.6496    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    0.9242    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818    2.0157    1.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -0.8468   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    0.5032    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    0.7207   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    1.1506    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.7238   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.1283   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1309   -0.6016   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122    1.3251    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    2.3061    1.6125 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0061919 (2'-Hydroxyacetanilide)

HEADER    PROTEIN                                 16-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-OCT-19         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    1    9   10                                                  
CONECT    7    4    8    9                                                  
CONECT    8    5    7   11                                                  
CONECT    9    6    7                                                       
CONECT   10    6                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0061919 (2'-Hydroxyacetanilide)

COMPND    HMDB0061919
HETATM    1  C1  UNL     1       3.490   0.008  -0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.070  -0.455  -0.365  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.970  -1.475  -1.076  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.021   0.303   0.190  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.365   0.054   0.049  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.819  -1.020  -0.691  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.182  -1.288  -0.845  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.051  -0.423  -0.220  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.615   0.650   0.519  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.250   0.924   0.678  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.882   2.016   1.432  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.171  -0.847  -0.104  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.481   0.503   0.925  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.754   0.721  -0.872  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.322   1.151   0.774  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.174  -1.724  -1.198  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.538  -2.128  -1.423  1.00  0.00           H  
HETATM   18  H7  UNL     1      -4.131  -0.602  -0.318  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.312   1.325   1.008  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.039   2.306   1.612  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5   15
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11
CONECT   11   20
END
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SMILES for HMDB0061919 (2'-Hydroxyacetanilide)

CC(O)=NC1=CC=CC=C1O
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INCHI for HMDB0061919 (2'-Hydroxyacetanilide)

InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Acetylamino)phenolChEBI
2-(N-Acetylamino)phenolChEBI
2-AcetaminophenolChEBI
2-HydroxyacetanilideChEBI
Acet-O-aminofenolChEBI
N-(2-Hydroxyphenyl)acetamideChEBI
N-Acetyl-2-aminophenolChEBI
N-Acetyl-O-aminophenolChEBI
O-(Acetylamino)phenolChEBI
O-AcetamidophenolChEBI
O-AcetaminophenolChEBI
O-AcetylaminofenolChEBI
O-HydroxyacetanilideChEBI
2-AcetamidophenolHMDB
2’-hydroxyacetanilideHMDB
HPAAHMDB
2'-HydroxyacetanilideHMDB, ChEBI
Chemical FormulaC8H9NO2
Average Molecular Weight151.1626
Monoisotopic Molecular Weight151.063328537
IUPAC NameN-(2-hydroxyphenyl)ethanimidic acid
Traditional NameN-(2-hydroxyphenyl)ethanimidic acid
CAS Registry Number614-80-2
SMILES
CC(O)=NC1=CC=CC=C1O
InChI Identifier
InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)
InChI KeyADVGKWPZRIDURE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • N-arylamide
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
Water Solubility1.06 g/LALOGPS
logP1.06ALOGPS
logP2.28ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)5.44ChemAxon
pKa (Strongest Basic)-0.032ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.66 m³·mol⁻¹ChemAxon
Polarizability15.45 ųChemAxon
Number of Rings1ChemAxon
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]+132.25331661259
DarkChem[M-H]-127.63931661259
DeepCCS[M+H]+133.03630932474
DeepCCS[M-H]-130.55730932474
DeepCCS[M-2H]-166.69730932474
DeepCCS[M+Na]+141.70430932474
AllCCS[M+H]+132.632859911
AllCCS[M+H-H2O]+128.132859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-133.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2'-HydroxyacetanilideCC(=O)NC1=CC=CC=C1O2091.5Standard polar33892256
2'-HydroxyacetanilideCC(=O)NC1=CC=CC=C1O1513.3Standard non polar33892256
2'-HydroxyacetanilideCC(=O)NC1=CC=CC=C1O1575.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2'-Hydroxyacetanilide,1TMS,isomer #1CC(=O)NC1=CC=CC=C1O[Si](C)(C)C1574.9Semi standard non polar33892256
2'-Hydroxyacetanilide,1TMS,isomer #2CC(=O)N(C1=CC=CC=C1O)[Si](C)(C)C1446.0Semi standard non polar33892256
2'-Hydroxyacetanilide,2TMS,isomer #1CC(=O)N(C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C1484.1Semi standard non polar33892256
2'-Hydroxyacetanilide,2TMS,isomer #1CC(=O)N(C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C1589.2Standard non polar33892256
2'-Hydroxyacetanilide,2TMS,isomer #1CC(=O)N(C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C1698.7Standard polar33892256
2'-Hydroxyacetanilide,1TBDMS,isomer #1CC(=O)NC1=CC=CC=C1O[Si](C)(C)C(C)(C)C1831.2Semi standard non polar33892256
2'-Hydroxyacetanilide,1TBDMS,isomer #2CC(=O)N(C1=CC=CC=C1O)[Si](C)(C)C(C)(C)C1697.5Semi standard non polar33892256
2'-Hydroxyacetanilide,2TBDMS,isomer #1CC(=O)N(C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1930.6Semi standard non polar33892256
2'-Hydroxyacetanilide,2TBDMS,isomer #1CC(=O)N(C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2024.7Standard non polar33892256
2'-Hydroxyacetanilide,2TBDMS,isomer #1CC(=O)N(C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2022.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Hydroxyacetanilide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-4d9102b66c05fcde72e42017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Hydroxyacetanilide GC-MS (2 TMS) - 70eV, Positivesplash10-00e9-8970000000-90bf32dc54b96f2ac02c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Hydroxyacetanilide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 15V, Positive-QTOFsplash10-0w29-0900000000-af77e021f255b3b8fac02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 30V, Positive-QTOFsplash10-0w29-0900000000-fef297ff805f8db233f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 90V, Negative-QTOFsplash10-0a4i-0900000000-d43684d0a48bdabe138e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 60V, Positive-QTOFsplash10-03di-1900000000-f3793f07afce760fff062021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 45V, Positive-QTOFsplash10-03di-0900000000-c9d1b55ac09e031197f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 75V, Negative-QTOFsplash10-0a4i-0900000000-75bb3fca4fa6220b174c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 15V, Negative-QTOFsplash10-0a4i-0900000000-f6d6bd9ad3bc874fabd52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 30V, Negative-QTOFsplash10-0a4i-0900000000-ab0e2f7e82eb134f3b0a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 90V, Positive-QTOFsplash10-03xr-9700000000-4704f18c2b30e7d4b4f12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 75V, Positive-QTOFsplash10-03di-4900000000-d59f856eb2831dfe2eef2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 60V, Negative-QTOFsplash10-0a4i-0900000000-149c09f49abe5f9581f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2'-Hydroxyacetanilide 45V, Negative-QTOFsplash10-0a4i-0900000000-1876114b7942758148762021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 10V, Positive-QTOFsplash10-0zfr-0900000000-fc4c73f9baccb46248d82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 20V, Positive-QTOFsplash10-0a4i-1900000000-ab81b53931ce6ab0f8252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 40V, Positive-QTOFsplash10-0a4l-9500000000-15d739304f54ad540f652016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 10V, Negative-QTOFsplash10-0udi-0900000000-1086be7b11354178c7682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 20V, Negative-QTOFsplash10-0a4i-2900000000-d009c4036acd34f5b83a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 40V, Negative-QTOFsplash10-052f-9200000000-90fe96bd72602d40b92b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 10V, Negative-QTOFsplash10-0udi-0900000000-b065bf14e56bbaed60a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 20V, Negative-QTOFsplash10-0a4i-0900000000-2bbceee473f22d15a64d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 40V, Negative-QTOFsplash10-0a4i-6900000000-4a2a4932ca605186545a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 10V, Positive-QTOFsplash10-03di-0900000000-d3551e9940af66c88a112021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 20V, Positive-QTOFsplash10-03di-2900000000-3a0fa5be1ac01e1e12c42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Hydroxyacetanilide 40V, Positive-QTOFsplash10-0w30-9100000000-7088c0fee50a79c985702021-09-25Wishart 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 LocationsNot Available
Biospecimen Locations
  • Blood
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093735
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11972
PDB IDNot Available
ChEBI ID143107
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. Cohen SM, Bryan GT: Effect of p-hydroxyacetanilide, sodium sulfate, and L-methionine on the leukemogenicity of N-[4-(5-nitro-2-furyl)-2-thiazolyl]acetamide. Cancer Res. 1978 May;38(5):1398-405. [PubMed:639067 ]
  2. Mohan LC, Grantham PH, Weisburger EK, Weisburger JH, Idoine JB: Mechanisms of the inhibitory action of p-hydroxyacetanilide on carcinogenesis by N-2-fluorenylacetamide or N-hydroxy-N-2-fluorenylacetamide. J Natl Cancer Inst. 1976 Apr;56(4):763-8. [PubMed:815562 ]
  3. Mancilla J, Valdes E, Gil L: A novel isocratic HPLC method to separate and quantify acetanilide and its hydroxy aromatic derivatives: 2-, 3- and 4-hydroxyacetanilide (paracetamol or acetaminophen). Eur J Drug Metab Pharmacokinet. 1989 Jul-Sep;14(3):241-4. [PubMed:2612521 ]
  4. Hamilton M, Kissinger PT: The metabolism of 2- and 3-hydroxyacetanilide. Determination of metabolic products by liquid chromatography/electrochemistry. Drug Metab Dispos. 1986 Jan-Feb;14(1):5-12. [PubMed:2868865 ]
  5. Rottero AE, Kissinger P: Detection and identification of three thioether conjugates of 2-hydroxyacetanilide by liquid chromatography/electrochemistry. Biomed Chromatogr. 1987 Feb;2(1):24-9. [PubMed:3508090 ]
  6. Streeter AJ, Baillie TA: 2-Acetamido-p-benzoquinone: a reactive arylating metabolite of 3'-hydroxyacetanilide. Biochem Pharmacol. 1985 Aug 15;34(16):2871-6. [PubMed:4026876 ]
  7. Yamamoto RS, Williams GM, Richardson HL, Weisburger EK, Weisburger JH: Effect of p-hydroxyacetanilide on liver cancer induction by N hydroxy-N-2-fluorenylacetamide. Cancer Res. 1973 Mar;33(3):454-7. [PubMed:4347712 ]
  8. Weisburger JH, Weisburger EK, Madison RM, Wenk ML, Klein DS: Effect of acetanilide and p-hydroxyacetanilide on the carcinogenicity of N-2-fluorenylacetamide and N-hydroxy-N-2-fluorenylacetamide in mice, hamsters, and female rats. J Natl Cancer Inst. 1973 Jul;51(1):235-40. [PubMed:4720874 ]
  9. Theriault RJ, Longfield TH: Microbial conversion of acetanilide to 2'-hydroxyacetanilide and 4'-hydroxyacetanilide. Appl Microbiol. 1967 Nov;15(6):1431-6. [PubMed:16349759 ]
  10. Zhu Y, Wang P, Sha W, Sang S: Urinary Biomarkers of Whole Grain Wheat Intake Identified by Non-targeted and Targeted Metabolomics Approaches. Sci Rep. 2016 Nov 2;6:36278. doi: 10.1038/srep36278. [PubMed:27805021 ]
  11. Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]
  12. Sheikh Saeed, Shahazad Saeed, 'Therapeutic applications of 2-hydroxyacetanilide.' U.S. Patent US20050049229, issued March 03, 2005. [Link]