Showing metabocard for 2-Aminophenol (MMDBc0000717)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:26 UTC
Update Date2022-08-31 06:11:32 UTC
Metabolite IDMMDBc0000717
Metabolite Identification
Common Name2-Aminophenol
Description2-Aminophenol, also known as 2-aminobenzenol or 2-hydroxyaniline, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 2-Aminophenol is a strong basic compound (based on its pKa). 2-Aminophenol exists in all living organisms, ranging from bacteria to humans. 2-Aminophenol is a potentially toxic compound. The aminophenol which has the single amino substituent located ortho to the phenolic -OH group.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240b0d7a0>


  Mrv1652305062021412D          

  8  8  0  0  0  0            999 V2000
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240b0d7a0>

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3D SDF for #<Metabolite:0x00007f1240b0d7a0>

  Mrv1652305062021412D          

  8  8  0  0  0  0            999 V2000
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000717

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2

> <INCHI_KEY>
CDAWCLOXVUBKRW-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.156512219698374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminophenol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.8407545403333332

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.349432320471696

> <JCHEM_PKA_STRONGEST_BASIC>
4.517244574079329

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
32.7393

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminophenol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f1240b0d7a0>
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PDB for #<Metabolite:0x00007f1240b0d7a0>
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       3.907   0.531   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       6.574   2.071   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       6.574   0.531   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.241  -0.239   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.908  -0.239   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.241  -1.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.908  -1.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.574  -2.549   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    1    3    6                                                  
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for #<Metabolite:0x00007f1240b0d7a0>
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SMILES for #<Metabolite:0x00007f1240b0d7a0>
NC1=CC=CC=C1O
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INCHI for #<Metabolite:0x00007f1240b0d7a0>
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
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Synonyms
ValueSource
2-AminobenzenolChEBI
2-HydroxyanilineChEBI
O-AminophenolChEBI
O-HydroxyanilineChEBI
ortho-AminophenolMeSH
2-Aminophenol, ion (1+)MeSH
2-Aminophenol, hydrochlorideMeSH
2-Aminophenol, monopotassium saltMeSH
2-Aminophenol, monosodium saltMeSH
Molecular FormulaC6H7NO
Average Mass109.1259
Monoisotopic Mass109.052763851
IUPAC Name2-aminophenol
Traditional Name2-aminophenol
CAS Registry NumberNot Available
SMILES
NC1=CC=CC=C1O
InChI Identifier
InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
InChI KeyCDAWCLOXVUBKRW-UHFFFAOYSA-N