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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:49:38 UTC

Update Date

2021-09-26 23:12:01 UTC

HMDB ID

HMDB0256396

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phenazine-2,3-diamine

Description

Phenazine-2,3-diamine, also known as 2,3-diaminophenazine, belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring. Based on a literature review very few articles have been published on Phenazine-2,3-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenazine-2,3-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenazine-2,3-diamine 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112118502D          

 16 18  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256396

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=NC3=CC=CC=C3N=C2C=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,13-14H2

> <INCHI_KEY>
VZPGINJWPPHRLS-UHFFFAOYSA-N

> <FORMULA>
C12H10N4

> <MOLECULAR_WEIGHT>
210.24

> <EXACT_MASS>
210.090546338

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.45238000918437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenazine-2,3-diamine

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.4024038699999999

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.417245137360621

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
62.557400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diaminophenazine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    4                                                       
CONECT   15   11                                                            
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0256396
HETATM    1  N1  UNL     1      -4.046  -0.173   1.294  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.792  -0.077   0.644  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.588  -0.204   1.304  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.366  -0.111   0.677  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.810  -0.235   1.326  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.004  -0.145   0.718  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.203  -0.274   1.387  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.432  -0.182   0.766  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.462   0.050  -0.594  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.260   0.183  -1.293  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.045   0.087  -0.646  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.877   0.213  -1.304  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.324   0.122  -0.691  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.512   0.254  -1.382  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.725   0.157  -0.731  1.00  0.00           C  
HETATM   16  N4  UNL     1      -3.969   0.288  -1.415  1.00  0.00           N  
HETATM   17  H1  UNL     1      -4.200  -0.962   1.948  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.814   0.505   1.147  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.584  -0.386   2.370  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.169  -0.455   2.453  1.00  0.00           H  
HETATM   21  H5  UNL     1       5.370  -0.285   1.305  1.00  0.00           H  
HETATM   22  H6  UNL     1       5.396   0.131  -1.137  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.250   0.367  -2.373  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.481   0.432  -2.432  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.442   1.216  -1.460  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.435  -0.516  -1.880  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   13
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   15   24
CONECT   15   16
CONECT   16   25   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3-Diaminophenazine	HMDB

Chemical Formula

C₁₂H₁₀N₄

Average Molecular Weight

210.24

Monoisotopic Molecular Weight

210.090546338

IUPAC Name

phenazine-2,3-diamine

Traditional Name

2,3-diaminophenazine

CAS Registry Number

Not Available

SMILES

NC1=CC2=NC3=CC=CC=C3N=C2C=C1N

InChI Identifier

InChI=1S/C12H10N4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H,13-14H2

InChI Key

VZPGINJWPPHRLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
Benzenoid
Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.39	ALOGPS
logP	1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	4.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.82 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	62.56 m³·mol⁻¹	ChemAxon
Polarizability	22.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.287	30932474
DeepCCS	[M-H]-	146.91	30932474
DeepCCS	[M-2H]-	180.82	30932474
DeepCCS	[M+Na]+	155.502	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenazine-2,3-diamine	NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	3239.4	Standard polar	33892256
Phenazine-2,3-diamine	NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	2349.6	Standard non polar	33892256
Phenazine-2,3-diamine	NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	2551.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenazine-2,3-diamine,1TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	2650.3	Semi standard non polar	33892256
Phenazine-2,3-diamine,1TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	2359.2	Standard non polar	33892256
Phenazine-2,3-diamine,1TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	3693.5	Standard polar	33892256
Phenazine-2,3-diamine,2TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N[Si](C)(C)C	2688.6	Semi standard non polar	33892256
Phenazine-2,3-diamine,2TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N[Si](C)(C)C	2533.4	Standard non polar	33892256
Phenazine-2,3-diamine,2TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N[Si](C)(C)C	3243.6	Standard polar	33892256
Phenazine-2,3-diamine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N)[Si](C)(C)C	2677.3	Semi standard non polar	33892256
Phenazine-2,3-diamine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N)[Si](C)(C)C	2468.6	Standard non polar	33892256
Phenazine-2,3-diamine,2TMS,isomer #2	C[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N)[Si](C)(C)C	3319.9	Standard polar	33892256
Phenazine-2,3-diamine,3TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C)[Si](C)(C)C	2670.3	Semi standard non polar	33892256
Phenazine-2,3-diamine,3TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C)[Si](C)(C)C	2534.2	Standard non polar	33892256
Phenazine-2,3-diamine,3TMS,isomer #1	C[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C)[Si](C)(C)C	3029.0	Standard polar	33892256
Phenazine-2,3-diamine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2671.8	Semi standard non polar	33892256
Phenazine-2,3-diamine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2535.7	Standard non polar	33892256
Phenazine-2,3-diamine,4TMS,isomer #1	C[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2880.7	Standard polar	33892256
Phenazine-2,3-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	2903.8	Semi standard non polar	33892256
Phenazine-2,3-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	2548.4	Standard non polar	33892256
Phenazine-2,3-diamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N	3752.6	Standard polar	33892256
Phenazine-2,3-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N[Si](C)(C)C(C)(C)C	3131.7	Semi standard non polar	33892256
Phenazine-2,3-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N[Si](C)(C)C(C)(C)C	2923.9	Standard non polar	33892256
Phenazine-2,3-diamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N[Si](C)(C)C(C)(C)C	3365.3	Standard polar	33892256
Phenazine-2,3-diamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N)[Si](C)(C)C(C)(C)C	3087.1	Semi standard non polar	33892256
Phenazine-2,3-diamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N)[Si](C)(C)C(C)(C)C	2884.4	Standard non polar	33892256
Phenazine-2,3-diamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N)[Si](C)(C)C(C)(C)C	3365.7	Standard polar	33892256
Phenazine-2,3-diamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3315.2	Semi standard non polar	33892256
Phenazine-2,3-diamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.8	Standard non polar	33892256
Phenazine-2,3-diamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.5	Standard polar	33892256
Phenazine-2,3-diamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3533.4	Semi standard non polar	33892256
Phenazine-2,3-diamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3428.8	Standard non polar	33892256
Phenazine-2,3-diamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC2=NC3=CC=CC=C3N=C2C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenazine-2,3-diamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2980000000-a0f67629ba3a2e7df664	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenazine-2,3-diamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Phenazine-2,3-diamine 50V, Positive-QTOF	splash10-03di-0190000000-16f463488c068305c575	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

362954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

410099

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Phenazine-2,3-diamine (HMDB0256396)

MOL for HMDB0256396 (Phenazine-2,3-diamine)

3D MOL for HMDB0256396 (Phenazine-2,3-diamine)

3D SDF for HMDB0256396 (Phenazine-2,3-diamine)

3D-SDF for HMDB0256396 (Phenazine-2,3-diamine)

PDB for HMDB0256396 (Phenazine-2,3-diamine)

3D PDB for HMDB0256396 (Phenazine-2,3-diamine)

SMILES for HMDB0256396 (Phenazine-2,3-diamine)

INCHI for HMDB0256396 (Phenazine-2,3-diamine)

Structure for HMDB0256396 (Phenazine-2,3-diamine)

3D Structure for HMDB0256396 (Phenazine-2,3-diamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra