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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
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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

$$$$
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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
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 locationSource
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
Predicted Chromatographic Properties
Spectra
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