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Showing metabocard for O-Toluidine (HMDB0041965)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:50:25 UTC
Update Date2023-02-21 17:29:05 UTC
HMDB IDHMDB0041965
Secondary Accession Numbers
  • HMDB41965
Metabolite Identification
Common NameO-Toluidine
DescriptionThe chemical properties of the toluidines are quite similar to those of aniline and toluidines have properties in common with other aromatic amines. Due to the amino group bonded to the aromatic ring, the toluidines are weakly basic. None of the toluidines is very soluble in pure water, but will become soluble if the aqueous solution is acidic due to formation of ammonium salts, as usual for organic amines. At room temperature and pressure, ortho- and meta-toluidines are viscous liquids, but para-toluidine is a flaky solid. This can be explained by the fact that the p-toluidine molecules are more symmetrical and fit into a crystalline structure more easily. p-Toluidine can be obtained from reduction of p-nitrotoluene. p-Toluidine reacts with formaldehyde to form Troger's base.
Structure
Data?1677000545
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041965 (O-Toluidine)


  Mrv1652305271900242D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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 N   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
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0041965 (O-Toluidine)

HMDB0041965
     RDKit          3D
O-Toluidine
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.7221    1.1530   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    0.5498   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.3926    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.8078    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.5585    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.3445    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.8330   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.6809   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.6266    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2543   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    2.2046    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    2.4869    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.4222    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -1.0135    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -2.4215    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -2.6602   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -1.3858    0.2460 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
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0041965 (O-Toluidine)


  Mrv1652305271900242D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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 N   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
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041965

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3

> <INCHI_KEY>
RNVCVTLRINQCPJ-UHFFFAOYSA-N

> <FORMULA>
C7H9N

> <MOLECULAR_WEIGHT>
107.1531

> <EXACT_MASS>
107.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.290618329055116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylaniline

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6577412513333334

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.479238580112593

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
35.7996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041965 (O-Toluidine)

HMDB0041965
     RDKit          3D
O-Toluidine
 17 17  0  0  0  0  0  0  0  0999 V2000
    1.7221    1.1530   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    0.5498   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.3926    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.8078    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -0.5585    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.3445    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.8330   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.6809   -0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    0.6266    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2543   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    2.2046    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    2.4869    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    1.4222    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -1.0135    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -2.4215    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -2.6602   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -1.3858    0.2460 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
  7  8  1  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0041965 (O-Toluidine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    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 HMDB0041965 (O-Toluidine)

COMPND    HMDB0041965
HETATM    1  C1  UNL     1       1.722   1.153  -0.082  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.366   0.550  -0.022  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.720   1.393   0.016  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.968   0.808   0.072  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.151  -0.558   0.089  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.027  -1.344   0.049  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.252  -0.833  -0.008  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.395  -1.681  -0.048  1.00  0.00           N  
HETATM    9  H1  UNL     1       2.445   0.627   0.576  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.096   1.254  -1.117  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.679   2.205   0.324  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.609   2.487   0.004  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.852   1.422   0.103  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.136  -1.013   0.133  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.116  -2.421   0.060  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.290  -2.660  -0.394  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.334  -1.386   0.246  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    7
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8
CONECT    8   16   17
END
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SMILES for HMDB0041965 (O-Toluidine)

CC1=CC=CC=C1N
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INCHI for HMDB0041965 (O-Toluidine)

InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Amino-2-methylbenzeneChEBI
1-Methyl-2-aminobenzeneChEBI
2-Amino-1-methylbenzeneChEBI
2-AminotolueneChEBI
2-Methyl-1-aminobenzeneChEBI
2-MethylbenzamineChEBI
2-MethylbenzenamineChEBI
2-ToluidineChEBI
O-AminotolueneChEBI
O-MethylanilineChEBI
O-MethylbenzenamineChEBI
O-TolylamineChEBI
2-Methyl-anilineHMDB
2-Methyl-benzenamineHMDB
2-MethylanilineHMDB, MeSH
2-Methylphenylamine (acd/name 4.0)HMDB
O-ToluideHMDB
O-ToluidinHMDB
O-Toluidine (acd/name 4.0)HMDB
O-ToluidynaHMDB
ortho-ToluidineHMDB, MeSH
Rcra waste number u328HMDB
2-Toluidine sulfateMeSH
2-Toluidine hydrochlorideMeSH
2-Toluidine perchlorateMeSH
2-Toluidine, (ar)-isomerMeSH
2-Toluidine, lithium saltMeSH
Chemical FormulaC7H9N
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
IUPAC Name2-methylaniline
Traditional Nametoluidine
CAS Registry Number95-53-4
SMILES
CC1=CC=CC=C1N
InChI Identifier
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
InChI KeyRNVCVTLRINQCPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentAminotoluenes
Alternative Parents
Substituents
  • Aminotoluene
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
Role
Indirect biological roleEnvironmental roleBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-16.3 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility16.6 mg/mL at 25 °CNot Available
LogP1.32Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility10.8 g/LALOGPS
logP1.32ALOGPS
logP1.66ChemAxon
logS-1ALOGPS
pKa (Strongest Basic)4.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.8 m³·mol⁻¹ChemAxon
Polarizability12.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.28131661259
DarkChem[M-H]-116.69531661259
DeepCCS[M+H]+125.0630932474
DeepCCS[M-H]-123.01330932474
DeepCCS[M-2H]-158.83330932474
DeepCCS[M+Na]+133.52630932474
AllCCS[M+H]+119.932859911
AllCCS[M+H-H2O]+114.932859911
AllCCS[M+NH4]+124.732859911
AllCCS[M+Na]+126.032859911
AllCCS[M-H]-119.632859911
AllCCS[M+Na-2H]-122.232859911
AllCCS[M+HCOO]-125.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.32 minutes32390414
Predicted by Siyang on May 30, 202211.9046 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1257.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid420.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid125.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid271.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid326.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid394.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid989.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid313.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid906.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid341.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate402.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA234.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water85.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
O-ToluidineCC1=CC=CC=C1N1776.2Standard polar33892256
O-ToluidineCC1=CC=CC=C1N1042.3Standard non polar33892256
O-ToluidineCC1=CC=CC=C1N1063.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
O-Toluidine,1TMS,isomer #1CC1=CC=CC=C1N[Si](C)(C)C1228.9Semi standard non polar33892256
O-Toluidine,1TMS,isomer #1CC1=CC=CC=C1N[Si](C)(C)C1232.7Standard non polar33892256
O-Toluidine,2TMS,isomer #1CC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1288.4Semi standard non polar33892256
O-Toluidine,2TMS,isomer #1CC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C1389.3Standard non polar33892256
O-Toluidine,1TBDMS,isomer #1CC1=CC=CC=C1N[Si](C)(C)C(C)(C)C1481.8Semi standard non polar33892256
O-Toluidine,1TBDMS,isomer #1CC1=CC=CC=C1N[Si](C)(C)C(C)(C)C1446.3Standard non polar33892256
O-Toluidine,2TBDMS,isomer #1CC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1714.2Semi standard non polar33892256
O-Toluidine,2TBDMS,isomer #1CC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1794.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - O-Toluidine EI-B (Non-derivatized)splash10-0a4i-5900000000-ee7fe6869533a6858f942017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - O-Toluidine EI-B (Non-derivatized)splash10-0a4i-6900000000-68480e71423ffd272f9d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - O-Toluidine EI-B (Non-derivatized)splash10-0a4i-5900000000-ee7fe6869533a6858f942018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - O-Toluidine EI-B (Non-derivatized)splash10-0a4i-6900000000-68480e71423ffd272f9d2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-Toluidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-7900000000-661d661a8df390a5081a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-Toluidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-5900000000-f04208345695340d7d9f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-052f-9500000000-1da8fd338a6e499f67b82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9000000000-e311b1811a6d3a59268a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9000000000-1c57a6134b99aef823382017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9000000000-1843caa3f26f243817eb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9000000000-e44d3c280fede3615b132017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-3cd853f6114cba521a132017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0a4i-0900000000-b4d6fdb227e5b96216112017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0a4i-2900000000-2f6e21711a72ca0477a82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0a4l-7900000000-c0f650fc70669757d0e62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9400000000-bcd0a7b786b0217f655c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9100000000-4312ff484c74be4988952017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9000000000-4e34b2af3ed0df18b3b22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-0006-9000000000-8facfe25a950827aa8222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine ESI-ITFT , positive-QTOFsplash10-00kf-9000000000-978c9096a7e167a13bc32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine APCI-ITFT , positive-QTOFsplash10-0006-9000000000-59dad1d5d1802381bc6a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine APCI-ITFT , positive-QTOFsplash10-0006-9000000000-31d6e4c02cb1c35d7e2d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine APCI-ITFT , positive-QTOFsplash10-0006-9000000000-ee83d5d19af792cc87832017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine APCI-ITFT , positive-QTOFsplash10-0006-9000000000-4faf1f04148279e9331a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-Toluidine APCI-ITFT , positive-QTOFsplash10-0006-9000000000-4b5d5bc4707cf980910e2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Toluidine 10V, Positive-QTOFsplash10-0a4i-0900000000-a715018533d6dc4e80522015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Toluidine 20V, Positive-QTOFsplash10-0a4i-1900000000-0370f837fa70b324ecfe2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Toluidine 40V, Positive-QTOFsplash10-0fc0-9000000000-f0196e420945b736f49b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Toluidine 10V, Negative-QTOFsplash10-0a4i-0900000000-1000f1353d3e835b74982015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Toluidine 20V, Negative-QTOFsplash10-0a4i-0900000000-3b8b19ef01e3a1cb8a0d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-Toluidine 40V, Negative-QTOFsplash10-0a4i-9800000000-aecf80c0988d8154d1e92015-04-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004550
KNApSAcK IDC00018300
Chemspider ID13854136
KEGG Compound IDC14403
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkToluidine
METLIN IDNot Available
PubChem Compound7242
PDB IDNot Available
ChEBI ID66892
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. Lawson NS, Haven GT, Moore TD: Long-term stability of glucose in lyophilized quality control serum. A study utilizing data from the Quality Assurance Service (QAS) Program of the College of American Pathologists. Am J Clin Pathol. 1978 Sep;70(3 Suppl):523-31. [PubMed:707419 ]
  2. Roberts MC, Norman P: A re-evaluation of the D (+) xylose absorption test in the horse. Equine Vet J. 1979 Oct;11(4):239-43. [PubMed:540633 ]
  3. Oganov RG, Aleksandrov AA, Vinogradova IV: [Sensitivity to insulin in acute myocardial infarct]. Kardiologiia. 1977 Jan;17(1):89-94. [PubMed:857071 ]
  4. Preece MA, Newall RG: Dextrostix-Eyetone in the insulin hypoglycaemia test. Br Med J. 1977 Jul 16;2(6080):152-4. [PubMed:871822 ]
  5. Kiang SW, Kuan JW, Kuan SS, Guilbault GG: Measurement of glucose in plasma, with use of immobilized glucose oxidase and peroxidase. Clin Chem. 1976 Aug;22(8):1378-82. [PubMed:949848 ]
  6. Briggs TB, Smith RR: Exertional rhabdomyolysis associated with decerebrate posturing. Neurosurgery. 1986 Aug;19(2):297-9. [PubMed:3748364 ]
  7. Akmal M, Massry SG: Peripheral nerve damage in patients with nontraumatic rhabdomyolysis. Arch Intern Med. 1983 Apr;143(4):835-6. [PubMed:6301396 ]
  8. Schulze VE Jr: Rhabdomyolysis as a cause of acute renal failure. Postgrad Med. 1982 Dec;72(6):145-7, 150-8. [PubMed:7145778 ]
  9. Ralph D: Rhabdomyolysis and acute renal failure. JACEP. 1978 Mar;7(3):103-6. [PubMed:633672 ]
  10. Yasunaga Y, Nakanishi H, Naka N, Miki T, Tsujimura T, Itatani H, Okuyama A, Aozasa K: Alterations of the p53 gene in occupational bladder cancer in workers exposed to aromatic amines. Lab Invest. 1997 Dec;77(6):677-84. [PubMed:9426406 ]
  11. Viner BM, Kisel' VL, Krendal' FP, Rubtsova ER: [A modification of the ortho-toluidine method for determining glucose in the blood]. Eksp Klin Farmakol. 1993 May-Jun;56(3):62-4. [PubMed:8219998 ]
  12. Line RL, Rust GS: Acute exertional rhabdomyolysis. Am Fam Physician. 1995 Aug;52(2):502-6. [PubMed:7625324 ]
  13. De La Morena Garcia E, Garcia Lomas Pico LA, Salas Salas FJ, Cantero Garcia-Arenal L: [Comparison of the blood glucose levels obtained by the Reflomat-Glucose-Reflotest and the orthotoluidine method]. Rev Clin Esp. 1980 Mar 31;156(6):403-5. [PubMed:7394218 ]
  14. Milne CJ: Rhabdomyolysis, myoglobinuria and exercise. Sports Med. 1988 Aug;6(2):93-106. [PubMed:3062736 ]
  15. Sefer S, Degoricija V, Bilic B, Trotic R, Milanovic-Stipkovic B, Ratkovi-Gusic I, Kes P: Acute carbon monoxide poisoning as the cause of rhabdomyolysis and acute renal failure. Acta Med Croatica. 1999;53(4-5):199-202. [PubMed:10914136 ]
  16. Tkaczewski W, Chojnacki J, Bogoniowska Z: The effect of glucagon on the blood levels of gastrin, insulin and glucose in patients with gastric and duodenal ulcers. Acta Hepatogastroenterol (Stuttg). 1979 Oct;26(5):396-8. [PubMed:525217 ]
  17. Klimek K, Gdakowicz B, Gregorczyk J: [Ability of the tissues to assimilate glucose and the pyruvate and lactate levels after intravenous glucose load in patients with peripheral facial paralysis]. Neurol Neurochir Pol. 1985 Sep-Oct;19(5):395-400. [PubMed:3831793 ]
  18. Polushina ND: [The effect of mineral water on serotonin and insulin production (an experimental study)]. Vopr Kurortol Fizioter Lech Fiz Kult. 1998 Jul-Aug;(4):9-10. [PubMed:9855765 ]
  19. Varkonyi T, Balint GA, Csati S, Varro V: Laboratory method for measuring small amounts of tissue glycogen. Biochem Exp Biol. 1980;16(2):175-9. [PubMed:7348198 ]
  20. Oganov RG, Aleksandrov AA, Vinogradova NV, Korochkin IM: [Content of immunoreactive insulin and catecholamines in blood plasma and disorders of carbohydrate metabolism in patients with myocardial infarct]. Kardiologiia. 1975 Sep;15(9):91-100. [PubMed:1230533 ]