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Showing NP-Card for 2-Aminophenol sulfate (NP0334410)

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Record Information
Version2.0
Created at2024-09-09 23:32:56 UTC
Updated at2024-09-09 23:32:56 UTC
NP-MRD IDNP0334410
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Aminophenol sulfate
DescriptionNULL
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334410 (2-Aminophenol sulfate)


  Mrv1652310151921482D          

 12 12  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    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
    0.0000    2.4750    0.0000 S   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  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
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3D MOL for NP0334410 (2-Aminophenol sulfate)

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3D SDF for NP0334410 (2-Aminophenol sulfate)

  Mrv1652310151921482D          

 12 12  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    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
    0.0000    2.4750    0.0000 S   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  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=CC=CC=C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)

> <INCHI_KEY>
VSTZVCJQGSLNLL-UHFFFAOYSA-N

> <FORMULA>
C6H7NO4S

> <MOLECULAR_WEIGHT>
189.189

> <EXACT_MASS>
189.009578407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.224471850955467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminophenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
0.1422407955502486

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.890749488438573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9103730806498582

> <JCHEM_PKA_STRONGEST_BASIC>
2.5052670421808143

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
42.731100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminophenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334410 (2-Aminophenol sulfate)
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PDB for NP0334410 (2-Aminophenol sulfate)
HEADER    PROTEIN                                 15-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-OCT-19         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   2.310   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.770   3.286   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
HETATM   12  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5   11                                                  
CONECT    7    5                                                            
CONECT    8   12                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11    6   12                                                       
CONECT   12    8    9   10   11                                             
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0334410 (2-Aminophenol sulfate)
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SMILES for NP0334410 (2-Aminophenol sulfate)
NC1=CC=CC=C1OS(O)(=O)=O
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INCHI for NP0334410 (2-Aminophenol sulfate)
InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)
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Synonyms
ValueSource
(2-Aminophenyl)oxidanesulfonic acidChEBI
2-Aminophenol hydrogen sulfateChEBI
2-Aminophenol sulfateChEBI
2-Aminophenyl sulfateChEBI
O-Aminophenol hydrogen sulfateChEBI
O-Aminophenyl hydrogen sulfateChEBI
Sulfuric acid mono-(2-aminophenyl ester)ChEBI
(2-Aminophenyl)oxidanesulfonateGenerator
(2-Aminophenyl)oxidanesulphonateGenerator
(2-Aminophenyl)oxidanesulphonic acidGenerator
2-Aminophenol hydrogen sulfuric acidGenerator
2-Aminophenol hydrogen sulphateGenerator
2-Aminophenol hydrogen sulphuric acidGenerator
2-Aminophenol sulfuric acidGenerator
2-Aminophenol sulphuric acidGenerator
2-Aminophenyl sulfuric acidGenerator
2-Aminophenyl sulphateGenerator
2-Aminophenyl sulphuric acidGenerator
O-Aminophenol hydrogen sulfuric acidGenerator
O-Aminophenol hydrogen sulphateGenerator
O-Aminophenol hydrogen sulphuric acidGenerator
O-Aminophenyl hydrogen sulfuric acidGenerator
O-Aminophenyl hydrogen sulphateGenerator
O-Aminophenyl hydrogen sulphuric acidGenerator
Sulfate mono-(2-aminophenyl ester)Generator
Sulphate mono-(2-aminophenyl ester)Generator
Sulphuric acid mono-(2-aminophenyl ester)Generator
2-Aminophenyl hydrogen sulfuric acidHMDB
2-Aminophenyl hydrogen sulphateHMDB
2-Aminophenyl hydrogen sulphuric acidHMDB
2-Aminophenol sulphateGenerator
Chemical FormulaC6H7NO4S
Average Mass189.1890 Da
Monoisotopic Mass189.00958 Da
IUPAC Name(2-aminophenyl)oxidanesulfonic acid
Traditional Name(2-aminophenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
NC1=CC=CC=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)
InChI KeyVSTZVCJQGSLNLL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic sulfuric acids and derivatives  
Sub ClassArylsulfates  
Direct ParentPhenylsulfates  
Alternative Parents
Substituents
  • Phenylsulfate
    • 

  • Phenoxy compound
    • 

  • Aniline or substituted anilines
    • 

  • Monocyclic benzene moiety
    • 

  • Sulfuric acid monoester
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid ester
    • 

  • Benzenoid
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.3ALOGPS
logP0.14ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)2.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.73 m³·mol⁻¹ChemAxon
Polarizability16.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0061116  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093593  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound181670  
PDB IDNot Available
ChEBI ID133186  
Good Scents IDNot Available
References
General References
  1. Bondia-Pons I, Barri T, Hanhineva K, Juntunen K, Dragsted LO, Mykkanen H, Poutanen K: UPLC-QTOF/MS metabolic profiling unveils urinary changes in humans after a whole grain rye versus refined wheat bread intervention. Mol Nutr Food Res. 2013 Mar;57(3):412-22. doi: 10.1002/mnfr.201200571. Epub 2013  Jan 10. [PubMed:23307617  ]