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Showing metabocard for m-Phenylenediamine (HMDB0254282)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:29:27 UTC
Update Date2021-09-26 23:08:11 UTC
HMDB IDHMDB0254282
Secondary Accession NumbersNone
Metabolite Identification
Common Namem-Phenylenediamine
Description1,3-phenylenediamine, also known as 1,3-diaminobenzene or 3-aminoaniline, 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 a small amount of articles have been published on 1,3-phenylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). M-phenylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically m-Phenylenediamine 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 HMDB0254282 (m-Phenylenediamine)


  Mrv1572004191601122D          

  8  8  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -0.4125    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
    0.0000   -0.0000    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   -0.4125    0.0000 N   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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0254282 (m-Phenylenediamine)

HMDB0254282
     RDKit          3D
m-Phenylenediamine
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3221   -1.0872    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -0.2857    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.0891    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    1.8017    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.1833   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.1867   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -0.8540   -0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.9545   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.7183    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -2.0338   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.5997    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    2.8717    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    1.8172   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.1754    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -1.0134   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -2.0537   -0.0997 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  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for HMDB0254282 (m-Phenylenediamine)


  Mrv1572004191601122D          

  8  8  0  0  0  0            999 V2000
    1.4289   -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
    0.7145   -0.4125    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
    0.0000   -0.0000    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   -0.4125    0.0000 N   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
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254282

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2

> <INCHI_KEY>
WZCQRUWWHSTZEM-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.144

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.705191811044841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,3-diamine

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.3153939079999999

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.479729019683105

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
35.458800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
developer C

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254282 (m-Phenylenediamine)

HMDB0254282
     RDKit          3D
m-Phenylenediamine
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.3221   -1.0872    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -0.2857    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.0891    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    1.8017    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    1.1833   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.1867   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -0.8540   -0.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -0.9545   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.7183    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -2.0338   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    1.5997    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    2.8717    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    1.8172   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.1754    0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -1.0134   -1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -2.0537   -0.0997 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  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for HMDB0254282 (m-Phenylenediamine)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0254282 (m-Phenylenediamine)

COMPND    HMDB0254282
HETATM    1  N1  UNL     1      -2.322  -1.087   0.248  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.151  -0.286   0.150  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.246   1.089   0.239  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.070   1.802   0.136  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.155   1.183  -0.048  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.182  -0.187  -0.129  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.418  -0.854  -0.317  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.047  -0.954  -0.033  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.130  -0.718   0.769  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.408  -2.034  -0.181  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.203   1.600   0.385  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.113   2.872   0.201  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.030   1.817  -0.120  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.998  -1.175   0.497  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.728  -1.013  -1.307  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.085  -2.054  -0.100  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    3    8
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7    8    8
CONECT    7   14   15
CONECT    8   16
END
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SMILES for HMDB0254282 (m-Phenylenediamine)

NC1=CC(N)=CC=C1
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INCHI for HMDB0254282 (m-Phenylenediamine)

InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,3-BenzenediamineChEBI
1,3-DiaminobenzeneChEBI
3-AminoanilineChEBI
3-PhenylenediamineChEBI
m-DiaminobenzeneChEBI
m-PhenylenediamineChEBI
Meta-phenylenediamineChEBI
DiaminobenzeneKegg
BenzenediamineKegg
1,3-PhenylenediamineMeSH
Chemical FormulaC6H8N2
Average Molecular Weight108.144
Monoisotopic Molecular Weight108.068748266
IUPAC Namebenzene-1,3-diamine
Traditional Namedeveloper C
CAS Registry NumberNot Available
SMILES
NC1=CC(N)=CC=C1
InChI Identifier
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
InChI KeyWZCQRUWWHSTZEM-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
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP0.01ALOGPS
logP0.32ChemAxon
logS-0.18ALOGPS
pKa (Strongest Basic)5.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.46 m³·mol⁻¹ChemAxon
Polarizability11.71 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]+123.48730932474
DeepCCS[M-H]-120.63430932474
DeepCCS[M-2H]-157.29330932474
DeepCCS[M+Na]+132.09430932474
AllCCS[M+H]+123.932859911
AllCCS[M+H-H2O]+118.932859911
AllCCS[M+NH4]+128.532859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-120.132859911
AllCCS[M+Na-2H]-122.732859911
AllCCS[M+HCOO]-125.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.7587 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.54 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid735.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid343.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid65.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid208.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid68.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid265.7 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 Acid260.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid754.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid55.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid680.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate449.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA268.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water123.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
m-PhenylenediamineNC1=CC(N)=CC=C12431.9Standard polar33892256
m-PhenylenediamineNC1=CC(N)=CC=C11253.5Standard non polar33892256
m-PhenylenediamineNC1=CC(N)=CC=C11299.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
m-Phenylenediamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N)=C11506.5Semi standard non polar33892256
m-Phenylenediamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N)=C11480.9Standard non polar33892256
m-Phenylenediamine,1TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N)=C11953.8Standard polar33892256
m-Phenylenediamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C)=C11631.0Semi standard non polar33892256
m-Phenylenediamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C)=C11656.4Standard non polar33892256
m-Phenylenediamine,2TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C)=C11742.8Standard polar33892256
m-Phenylenediamine,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C1586.9Semi standard non polar33892256
m-Phenylenediamine,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C1637.4Standard non polar33892256
m-Phenylenediamine,2TMS,isomer #2C[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C1880.1Standard polar33892256
m-Phenylenediamine,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C11673.3Semi standard non polar33892256
m-Phenylenediamine,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C11724.3Standard non polar33892256
m-Phenylenediamine,3TMS,isomer #1C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C11704.0Standard polar33892256
m-Phenylenediamine,4TMS,isomer #1C[Si](C)(C)N(C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C1701.0Semi standard non polar33892256
m-Phenylenediamine,4TMS,isomer #1C[Si](C)(C)N(C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C1827.2Standard non polar33892256
m-Phenylenediamine,4TMS,isomer #1C[Si](C)(C)N(C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C1623.3Standard polar33892256
m-Phenylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N)=C11722.4Semi standard non polar33892256
m-Phenylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N)=C11664.2Standard non polar33892256
m-Phenylenediamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N)=C12094.2Standard polar33892256
m-Phenylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C12103.8Semi standard non polar33892256
m-Phenylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C12033.9Standard non polar33892256
m-Phenylenediamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C11994.2Standard polar33892256
m-Phenylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C(C)(C)C1984.4Semi standard non polar33892256
m-Phenylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C(C)(C)C2035.8Standard non polar33892256
m-Phenylenediamine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C(C)(C)C2034.4Standard polar33892256
m-Phenylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12297.8Semi standard non polar33892256
m-Phenylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12298.4Standard non polar33892256
m-Phenylenediamine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12073.2Standard polar33892256
m-Phenylenediamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C2463.5Semi standard non polar33892256
m-Phenylenediamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C2559.4Standard non polar33892256
m-Phenylenediamine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C2094.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - m-Phenylenediamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-6a765c4ba0f2a1a1db672021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Phenylenediamine 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 - m-Phenylenediamine 10V, Positive-QTOFsplash10-0a4i-0900000000-639f570466c90ad7b9072016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Positive-QTOFsplash10-0a4i-0900000000-8ad727e806fb7d3b05122016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Positive-QTOFsplash10-0159-9100000000-c484f2cfb03af2f9d8d12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 10V, Negative-QTOFsplash10-0a4i-0900000000-d29409e93e9d75ca07392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Negative-QTOFsplash10-0a4i-0900000000-d29409e93e9d75ca07392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Negative-QTOFsplash10-0a4i-6900000000-c17c2079cb19aec5f3df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 10V, Positive-QTOFsplash10-0a4i-0900000000-0f7e6606314edbd6492a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Positive-QTOFsplash10-0a4i-1900000000-673fd4890b9a1527a8f22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Positive-QTOFsplash10-00lr-9100000000-3cb8b6e72a76109d64bf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 10V, Negative-QTOFsplash10-0a4i-0900000000-1d4d8b4513a0185581992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Negative-QTOFsplash10-0a4i-2900000000-eaa12d6bc1d77dc4bc9e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Negative-QTOFsplash10-00kf-9000000000-332b6c9a5dcd6c98124c2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID13836283
KEGG Compound IDC02454
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkM-Phenylenediamine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8092
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 ]