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Showing metabocard for (4-Aminophenyl)phosphonic acid (HMDB0243614)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:51:54 UTC
Update Date2021-09-26 22:50:46 UTC
HMDB IDHMDB0243614
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-Aminophenyl)phosphonic acid
Description(4-Aminophenyl)phosphonic acid, also known as phosphanilic acid or potassium phosphanilate, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on (4-Aminophenyl)phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-aminophenyl)phosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Aminophenyl)phosphonic 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 HMDB0243614 ((4-Aminophenyl)phosphonic acid)


  Mrv1652309102122522D          

 11 11  0  0  0  0            999 V2000
    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 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
    0.7145   -1.2375    0.0000 P   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for HMDB0243614 ((4-Aminophenyl)phosphonic acid)

HMDB0243614
     RDKit          3D
(4-Aminophenyl)phosphonic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.5131   -0.1278    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.0499    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.4057   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.4767   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.0931   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.1797   -0.2116 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9682    1.5608   -0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -0.9574   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -0.1596    1.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -0.3624    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.4356    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.3535   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    0.0266    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7124   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.8352   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.7003   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.3281    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.6682    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.8036    2.0534 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  1  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
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0243614 ((4-Aminophenyl)phosphonic acid)


  Mrv1652309102122522D          

 11 11  0  0  0  0            999 V2000
    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 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
    0.7145   -1.2375    0.0000 P   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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243614

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8NO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)

> <INCHI_KEY>
OAOBMEMWHJWPNA-UHFFFAOYSA-N

> <FORMULA>
C6H8NO3P

> <MOLECULAR_WEIGHT>
173.108

> <EXACT_MASS>
173.02418012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.148473722839974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-aminophenyl)phosphonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-1.4472490457235923

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.278631735551565

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8503366108562718

> <JCHEM_PKA_STRONGEST_BASIC>
3.6907183547194924

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
41.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphanilic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243614 ((4-Aminophenyl)phosphonic acid)

HMDB0243614
     RDKit          3D
(4-Aminophenyl)phosphonic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.5131   -0.1278    0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913   -0.0499    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.4057   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.4767   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.0931   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.1797   -0.2116 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.9682    1.5608   -0.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1018   -0.9574   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -0.1596    1.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959   -0.3624    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2787   -0.4356    1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.3535   -0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    0.0266    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7124   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    0.8352   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281   -0.7003   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.3281    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -0.6682    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.8036    2.0534 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  1  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
  8 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0243614 ((4-Aminophenyl)phosphonic acid)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   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       1.334  -0.770   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       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  P   UNK     0       1.334  -2.310   0.000  0.00  0.00           P+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    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    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 HMDB0243614 ((4-Aminophenyl)phosphonic acid)

COMPND    HMDB0243614
HETATM    1  N1  UNL     1      -3.513  -0.128   0.178  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.091  -0.050   0.073  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.463   0.406  -1.068  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.077   0.477  -1.158  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.727   0.093  -0.108  1.00  0.00           C  
HETATM    6  P1  UNL     1       2.507   0.180  -0.212  1.00  0.00           P  
HETATM    7  O1  UNL     1       2.968   1.561  -0.612  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.102  -0.957  -1.312  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.157  -0.160   1.313  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.096  -0.362   1.032  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.279  -0.436   1.129  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.047  -0.354  -0.689  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.041   0.027   1.064  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.081   0.712  -1.906  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.405   0.835  -2.056  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.028  -0.700  -1.575  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.603   0.328   1.982  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.741  -0.668   1.870  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.742  -0.804   2.053  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    9
CONECT    8   16
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0243614 ((4-Aminophenyl)phosphonic acid)

NC1=CC=C(C=C1)P(O)(O)=O
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INCHI for HMDB0243614 ((4-Aminophenyl)phosphonic acid)

InChI=1S/C6H8NO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(4-Aminophenyl)phosphonateGenerator
4-Aminobenzenephosphonic acidHMDB
4-Aminophenylphosphonic acidHMDB
p-Aminophenylphosphonic acidHMDB
Phosphanilic acidHMDB
Phosphanilic acid, potassium saltHMDB
Potassium phosphanilateHMDB
Chemical FormulaC6H8NO3P
Average Molecular Weight173.108
Monoisotopic Molecular Weight173.02418012
IUPAC Name(4-aminophenyl)phosphonic acid
Traditional Namephosphanilic acid
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=C1)P(O)(O)=O
InChI Identifier
InChI=1S/C6H8NO3P/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)
InChI KeyOAOBMEMWHJWPNA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Organophosphonic acid derivative
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organophosphorus compound
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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-0.27ALOGPS
logP-1.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)0.85ChemAxon
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.95 m³·mol⁻¹ChemAxon
Polarizability15.15 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]+128.82430932474
DeepCCS[M-H]-124.99430932474
DeepCCS[M-2H]-162.54630932474
DeepCCS[M+Na]+137.97430932474
AllCCS[M+H]+138.232859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+142.232859911
AllCCS[M+Na]+143.432859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-Aminophenyl)phosphonic acidNC1=CC=C(C=C1)P(O)(O)=O3145.7Standard polar33892256
(4-Aminophenyl)phosphonic acidNC1=CC=C(C=C1)P(O)(O)=O1704.5Standard non polar33892256
(4-Aminophenyl)phosphonic acidNC1=CC=C(C=C1)P(O)(O)=O1883.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4-Aminophenyl)phosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)C1=CC=C(N)C=C11924.7Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)C1=CC=C(N)C=C11931.5Standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)C1=CC=C(N)C=C12203.9Standard polar33892256
(4-Aminophenyl)phosphonic acid,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(P(=O)(O)O)C=C12144.2Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(P(=O)(O)O)C=C12032.6Standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TMS,isomer #2C[Si](C)(C)NC1=CC=C(P(=O)(O)O)C=C11980.1Standard polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=C(N)C=C11932.6Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=C(N)C=C11996.8Standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=C(N)C=C11994.2Standard polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(P(=O)(O)O[Si](C)(C)C)C=C12102.9Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(P(=O)(O)O[Si](C)(C)C)C=C12045.2Standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(P(=O)(O)O[Si](C)(C)C)C=C11867.9Standard polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(P(=O)(O)O)C=C1)[Si](C)(C)C2144.8Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(P(=O)(O)O)C=C1)[Si](C)(C)C2158.5Standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TMS,isomer #3C[Si](C)(C)N(C1=CC=C(P(=O)(O)O)C=C1)[Si](C)(C)C1920.3Standard polar33892256
(4-Aminophenyl)phosphonic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C12054.2Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C12063.8Standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TMS,isomer #1C[Si](C)(C)NC1=CC=C(P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C=C11800.9Standard polar33892256
(4-Aminophenyl)phosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12047.6Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12152.2Standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11836.7Standard polar33892256
(4-Aminophenyl)phosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11999.9Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C12136.3Standard non polar33892256
(4-Aminophenyl)phosphonic acid,4TMS,isomer #1C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11782.9Standard polar33892256
(4-Aminophenyl)phosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=C(N)C=C12158.0Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=C(N)C=C12154.8Standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=C(N)C=C12283.0Standard polar33892256
(4-Aminophenyl)phosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O)O)C=C12395.0Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O)O)C=C12250.7Standard non polar33892256
(4-Aminophenyl)phosphonic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O)O)C=C12079.6Standard polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(N)C=C12396.6Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(N)C=C12434.4Standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(N)C=C12209.4Standard polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C=C12597.6Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C=C12480.9Standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O)O[Si](C)(C)C(C)(C)C)C=C12135.0Standard polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(P(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C2636.6Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(P(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C2558.9Standard non polar33892256
(4-Aminophenyl)phosphonic acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1=CC=C(P(=O)(O)O)C=C1)[Si](C)(C)C(C)(C)C2152.5Standard polar33892256
(4-Aminophenyl)phosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C12748.9Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C12669.4Standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(P(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C12197.9Standard polar33892256
(4-Aminophenyl)phosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12770.0Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12726.1Standard non polar33892256
(4-Aminophenyl)phosphonic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12196.5Standard polar33892256
(4-Aminophenyl)phosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12933.8Semi standard non polar33892256
(4-Aminophenyl)phosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12830.2Standard non polar33892256
(4-Aminophenyl)phosphonic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12235.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-Aminophenyl)phosphonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-3900000000-61057fd2bdb3a4b43ee52021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Aminophenyl)phosphonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Aminophenyl)phosphonic acid 10V, Positive-QTOFsplash10-00di-0900000000-f95fb10f98d91b868d672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Aminophenyl)phosphonic acid 20V, Positive-QTOFsplash10-00di-1900000000-e090ef71e161a8d47a592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Aminophenyl)phosphonic acid 40V, Positive-QTOFsplash10-0gbc-9100000000-f82d72754a4b287203712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Aminophenyl)phosphonic acid 10V, Negative-QTOFsplash10-00di-0900000000-48ae0aee26d8ed9972ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Aminophenyl)phosphonic acid 20V, Negative-QTOFsplash10-0fk9-0900000000-4005a79e58a1c8949d4a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Aminophenyl)phosphonic acid 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID48386
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53590
PDB IDNot Available
ChEBI IDNot Available
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
  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 ]