Showing metabocard for N-phenylhydroxylamine (MMDBc0054588)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:19:36 UTC
Update Date2022-08-12 20:09:01 UTC
Metabolite IDMMDBc0054588
Metabolite Identification
Common NameN-phenylhydroxylamine
DescriptionN-phenylhydroxylamine, also known as (hydroxyamino)benzene or N-hydroxyaniline, belongs to the class of organic compounds known as n-phenylhydroxylamines. These are hydroxylamines that are N-substituted with a phenyl group. An N-substituted amine that is a derivative of aniline in which one of the amino hydrogen atoms is replaced with a hydroxy substituent. N-phenylhydroxylamine is a very strong basic compound (based on its pKa). N-phenylhydroxylamine exists in all living organisms, ranging from bacteria to humans.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c4bfdf0>


  Mrv1652310111703472D          

  8  8  0  0  0  0            999 V2000
    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
    0.0000    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    2.0625    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4c4bfdf0>

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3D SDF for #<Metabolite:0x00007fdb4c4bfdf0>

  Mrv1652310111703472D          

  8  8  0  0  0  0            999 V2000
    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
    0.0000    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    2.0625    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054588

> <DATABASE_NAME>
MIME

> <SMILES>
ONC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H

> <INCHI_KEY>
CKRZKMFTZCFYGB-UHFFFAOYSA-N

> <FORMULA>
C6H7NO

> <MOLECULAR_WEIGHT>
109.1259

> <EXACT_MASS>
109.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.284948686828168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-phenylhydroxylamine

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.4815157246666666

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.117347310088437

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.03173442148966

> <JCHEM_PKA_STRONGEST_BASIC>
5.217485266204693

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
33.0452

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylhydroxylamine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4c4bfdf0>
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PDB for #<Metabolite:0x00007fdb4c4bfdf0>
HEADER    PROTEIN                                 11-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-17         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for #<Metabolite:0x00007fdb4c4bfdf0>
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SMILES for #<Metabolite:0x00007fdb4c4bfdf0>
ONC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fdb4c4bfdf0>
InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
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Synonyms
ValueSource
(Hydroxyamino)benzeneChEBI
HydroxylaminobenzeneChEBI
N-HydroxyanilineChEBI
N-HydroxybenzenamineChEBI
N-HydroxylanilineChEBI
PhenylhydroxylamineChEBI
Phenylhydroxylamine hydrochlorideMeSH
Molecular FormulaC6H7NO
Average Mass109.1259
Monoisotopic Mass109.052763851
IUPAC NameN-phenylhydroxylamine
Traditional Namephenylhydroxylamine
CAS Registry NumberNot Available
SMILES
ONC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
InChI KeyCKRZKMFTZCFYGB-UHFFFAOYSA-N