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Showing metabocard for Sulfanilic acid (HMDB0258581)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:13:21 UTC
Update Date2021-09-26 23:15:34 UTC
HMDB IDHMDB0258581
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulfanilic acid
Description4-aminobenzenesulfonic acid, also known as sulfanilic acid or aniline-p-sulfonic acid, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 4-aminobenzenesulfonic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-aminobenzenesulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfanilic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfanilic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258581 (Sulfanilic acid)


  Mrv1533004261512432D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    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 S   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
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for HMDB0258581 (Sulfanilic acid)

HMDB0258581
     RDKit          3D
Sulfanilic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.2762    0.1854   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.0459   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -0.0695   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.2048   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.2297    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -0.3992    0.0657 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0877   -1.1052    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -1.1391   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    1.1062    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -0.1144    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.0206    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.6052   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.1480    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -0.0499   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -0.2955   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    1.8216    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.1372    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.1076    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0258581 (Sulfanilic acid)


  Mrv1533004261512432D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    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 S   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
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258581

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)

> <INCHI_KEY>
HVBSAKJJOYLTQU-UHFFFAOYSA-N

> <FORMULA>
C6H7NO3S

> <MOLECULAR_WEIGHT>
173.19

> <EXACT_MASS>
173.014664263

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.69280439804721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzene-1-sulfonic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
0.10319340454694116

> <ALOGPS_LOGS>
-1.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.3874067009181124

> <JCHEM_PKA_STRONGEST_BASIC>
2.9158209972073625

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
41.3809

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfanilic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258581 (Sulfanilic acid)

HMDB0258581
     RDKit          3D
Sulfanilic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.2762    0.1854   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.0459   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050   -0.0695   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -0.2048   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.2297    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -0.3992    0.0657 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.0877   -1.1052    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744   -1.1391   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    1.1062    0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -0.1144    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.0206    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.6052   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.1480    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -0.0499   -2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548   -0.2955   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    1.8216    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.1372    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    0.1076    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0258581 (Sulfanilic acid)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   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  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0258581 (Sulfanilic acid)

COMPND    HMDB0258581
HETATM    1  N1  UNL     1      -3.276   0.185  -0.065  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.849   0.046  -0.033  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.105  -0.069  -1.190  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.269  -0.205  -1.189  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.963  -0.230   0.008  1.00  0.00           C  
HETATM    6  S1  UNL     1       2.704  -0.399   0.066  1.00  0.00           S  
HETATM    7  O1  UNL     1       3.088  -1.105   1.320  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.174  -1.139  -1.167  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.465   1.106   0.029  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.219  -0.114   1.165  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.153   0.021   1.159  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.773   0.605  -0.874  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.805  -0.148   0.751  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.650  -0.050  -2.131  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.855  -0.295  -2.096  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.773   1.822   0.059  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.794  -0.137   2.095  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.692   0.108   2.092  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3   11
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   10
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   16
CONECT   10   11   11   17
CONECT   11   18
END
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SMILES for HMDB0258581 (Sulfanilic acid)

NC1=CC=C(C=C1)S(O)(=O)=O
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INCHI for HMDB0258581 (Sulfanilic acid)

InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Aniline-p-sulfonic acidChEBI
Aniline-p-sulphonic acidChEBI
p-Aminobenzenesulfonic acidChEBI
p-Aminophenylsulfonic acidChEBI
Sulfanilic acidChEBI
SulfanilsaeureChEBI
Sulphanilic acidChEBI
Aniline-p-sulfonateGenerator
Aniline-p-sulphonateGenerator
p-AminobenzenesulfonateGenerator
p-AminobenzenesulphonateGenerator
p-Aminobenzenesulphonic acidGenerator
p-AminophenylsulfonateGenerator
p-AminophenylsulphonateGenerator
p-Aminophenylsulphonic acidGenerator
SulfanilateGenerator
SulphanilateGenerator
SulphanilsaeureGenerator
4-AminobenzenesulfonateGenerator
4-AminobenzenesulphonateGenerator
4-Aminobenzenesulphonic acidGenerator
4-Aminobenzenesulfonic acidKEGG
4-AminobenzenethiolMeSH
4-Sulfanilic acidMeSH
4-Sulfanilic acid, sodium saltMeSH
4-Sulfanilic acid, zinc (2:1) saltMeSH
Para-aminobenzenesulfonic acidMeSH
Chemical FormulaC6H7NO3S
Average Molecular Weight173.19
Monoisotopic Molecular Weight173.014664263
IUPAC Name4-aminobenzene-1-sulfonic acid
Traditional Namesulfanilic acid
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChI KeyHVBSAKJJOYLTQU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aniline or substituted anilines
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP-1.4ALOGPS
logP0.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)2.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.38 m³·mol⁻¹ChemAxon
Polarizability15.69 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
DeepCCS[M+H]+132.49230932474
DeepCCS[M-H]-128.66430932474
DeepCCS[M-2H]-166.22930932474
DeepCCS[M+Na]+141.76830932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+142.032859911
AllCCS[M+Na]+143.232859911
AllCCS[M-H]-130.432859911
AllCCS[M+Na-2H]-131.832859911
AllCCS[M+HCOO]-133.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sulfanilic acidNC1=CC=C(C=C1)S(O)(=O)=O3289.4Standard polar33892256
Sulfanilic acidNC1=CC=C(C=C1)S(O)(=O)=O1552.2Standard non polar33892256
Sulfanilic acidNC1=CC=C(C=C1)S(O)(=O)=O1883.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfanilic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C=C11929.6Semi standard non polar33892256
Sulfanilic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C=C11741.5Standard non polar33892256
Sulfanilic acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C=C12721.5Standard polar33892256
Sulfanilic acid,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C=C12058.7Semi standard non polar33892256
Sulfanilic acid,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C=C11908.2Standard non polar33892256
Sulfanilic acid,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C=C12561.0Standard polar33892256
Sulfanilic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C12083.4Semi standard non polar33892256
Sulfanilic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C11930.3Standard non polar33892256
Sulfanilic acid,2TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C12258.4Standard polar33892256
Sulfanilic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C=C1)[Si](C)(C)C2079.8Semi standard non polar33892256
Sulfanilic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C=C1)[Si](C)(C)C2031.5Standard non polar33892256
Sulfanilic acid,2TMS,isomer #2C[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C=C1)[Si](C)(C)C2386.6Standard polar33892256
Sulfanilic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11992.6Semi standard non polar33892256
Sulfanilic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12086.2Standard non polar33892256
Sulfanilic acid,3TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12168.9Standard polar33892256
Sulfanilic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C=C12151.6Semi standard non polar33892256
Sulfanilic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C=C12001.6Standard non polar33892256
Sulfanilic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N)C=C12769.2Standard polar33892256
Sulfanilic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C=C12303.4Semi standard non polar33892256
Sulfanilic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C=C12128.0Standard non polar33892256
Sulfanilic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O)C=C12618.4Standard polar33892256
Sulfanilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12612.8Semi standard non polar33892256
Sulfanilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12424.9Standard non polar33892256
Sulfanilic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12404.1Standard polar33892256
Sulfanilic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C2575.7Semi standard non polar33892256
Sulfanilic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C2484.7Standard non polar33892256
Sulfanilic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)O)C=C1)[Si](C)(C)C(C)(C)C2469.4Standard polar33892256
Sulfanilic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12743.2Semi standard non polar33892256
Sulfanilic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12825.2Standard non polar33892256
Sulfanilic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12399.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfanilic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05gl-9600000000-542019d7794c015bc88e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfanilic acid 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 - Sulfanilic acid 30V, Positive-QTOFsplash10-006x-7900000000-b88b0929bad5f4936b592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 45V, Positive-QTOFsplash10-0006-9500000000-816a489b675f98ca62582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 60V, Negative-QTOFsplash10-00di-1900000000-2e8a9bffbf109a45241f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 60V, Negative-QTOFsplash10-00di-1900000000-07e594bb215541f9cec42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 75V, Negative-QTOFsplash10-00fr-6900000000-90858cd639491a631df02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 75V, Negative-QTOFsplash10-00fr-5900000000-93b433f6a13b9bc2ef3a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 90V, Negative-QTOFsplash10-004i-9300000000-3cfc8ddc908e0dec0d122021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 45V, Negative-QTOFsplash10-00di-0900000000-4b3a29a15cede8f00b592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 15V, Negative-QTOFsplash10-00di-0900000000-e71c00abb924d511bd1e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 90V, Negative-QTOFsplash10-004i-9300000000-92f3cd768eead40e569d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 75V, Positive-QTOFsplash10-0006-9100000000-f53dfbdc36ebb8bd0b442021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 60V, Positive-QTOFsplash10-0006-9200000000-a1f460de8a2b4d5dfb162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 90V, Positive-QTOFsplash10-0006-9000000000-d6718e9804a2444a4f462021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 35V, Positive-QTOFsplash10-052f-8900000000-20bf9cca5fa7d64131ce2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 45V, Negative-QTOFsplash10-00di-0900000000-1088bf43bf0003cef45c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 30V, Negative-QTOFsplash10-00di-0900000000-3472755339ae68c1844f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 35V, Negative-QTOFsplash10-05fr-1900000000-3340adb98006e4b459e62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 15V, Negative-QTOFsplash10-00di-0900000000-1f55465dccb6d4ccd0792021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfanilic acid 60V, Positive-QTOFsplash10-0006-9200000000-ec081a010dfc60ff50792021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilic acid 10V, Positive-QTOFsplash10-00di-0900000000-b1948220c4728f57a30b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilic acid 20V, Positive-QTOFsplash10-00di-1900000000-0453f2539f9bed0d84e72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilic acid 40V, Positive-QTOFsplash10-0fvi-9200000000-463bb1eeafb66ffcf6712016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilic acid 10V, Negative-QTOFsplash10-00di-0900000000-ea98ff435e311a609ea42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilic acid 20V, Negative-QTOFsplash10-00di-1900000000-1c0e4be587b58c9a2ab62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfanilic acid 40V, Negative-QTOFsplash10-0006-9200000000-d2fa32ef6f361b3b025d2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8166
KEGG Compound IDC06335
BioCyc IDCPD-10427
BiGG IDNot Available
Wikipedia LinkSulfanilic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27500
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1284971
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]