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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:56:26 UTC

Update Date

2023-02-21 17:29:54 UTC

HMDB ID

HMDB0060362

Secondary Accession Numbers

HMDB60362

Metabolite Identification

Common Name

2,4-Diamino-6-nitrotoluene

Description

2,4-Diamino-6-nitrotoluene, also known as 2-nitro-4,6-diaminotoluene, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. 2,4-Diamino-6-nitrotoluene is a strong basic compound (based on its pKa). 2,4-Diamino-6-nitrotoluene exists in all living organisms, ranging from bacteria to humans. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Structure

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

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    6    7                                                  
CONECT    5    2    3    8                                                  
CONECT    6    2    4    9                                                  
CONECT    7    3    4   10                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Nitro-4,6-diaminotoluene	ChEBI

Chemical Formula

C₇H₉N₃O₂

Average Molecular Weight

167.1653

Monoisotopic Molecular Weight

167.069476547

IUPAC Name

4-methyl-5-nitrobenzene-1,3-diamine

Traditional Name

2,4-diamino-6-nitrotoluene

CAS Registry Number

Not Available

SMILES

CC1=C(N)C=C(N)C=C1N(=O)=O

InChI Identifier

InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3

InChI Key

DFZSBQYOXAUYCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitrotoluene
Nitroaromatic compound
Aminotoluene
Aniline or substituted anilines
Toluene
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amino-nitrotoluene (CHEBI:19342 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060362)

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
Water Solubility	1.46 g/L	ALOGPS
logP	1.13	ALOGPS
logP	0.77	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	3.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.86 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.82 m³·mol⁻¹	ChemAxon
Polarizability	16.03 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	136.242	31661259
DarkChem	[M-H]-	132.986	31661259
DeepCCS	[M+H]+	136.407	30932474
DeepCCS	[M-H]-	132.579	30932474
DeepCCS	[M-2H]-	170.048	30932474
DeepCCS	[M+Na]+	145.587	30932474
AllCCS	[M+H]+	135.8	32859911
AllCCS	[M+H-H2O]+	131.4	32859911
AllCCS	[M+NH4]+	139.9	32859911
AllCCS	[M+Na]+	141.0	32859911
AllCCS	[M-H]-	130.8	32859911
AllCCS	[M+Na-2H]-	131.9	32859911
AllCCS	[M+HCOO]-	133.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diamino-6-nitrotoluene	CC1=C(N)C=C(N)C=C1N(=O)=O	3025.7	Standard polar	33892256
2,4-Diamino-6-nitrotoluene	CC1=C(N)C=C(N)C=C1N(=O)=O	1857.9	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene	CC1=C(N)C=C(N)C=C1N(=O)=O	1915.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-Diamino-6-nitrotoluene,1TMS,isomer #1	CC1=C(N[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]	1879.2	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #1	CC1=C(N[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]	1976.2	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #1	CC1=C(N[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2338.6	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #2	CC1=C(N)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	1859.1	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #2	CC1=C(N)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	1975.8	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #2	CC1=C(N)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	2419.5	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #1	CC1=C(N[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	1993.2	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #1	CC1=C(N[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	2075.0	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #1	CC1=C(N[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	2119.5	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #2	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]	1949.1	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #2	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2067.0	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #2	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2264.0	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #3	CC1=C(N)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	1902.7	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #3	CC1=C(N)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	2040.1	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #3	CC1=C(N)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	2340.4	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	2016.0	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	2129.6	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]	2077.4	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #2	CC1=C(N[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	2015.7	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #2	CC1=C(N[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	2112.8	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #2	CC1=C(N[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	2087.3	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,4TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	2028.6	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,4TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	2224.4	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,4TMS,isomer #1	CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]	1997.4	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2134.4	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2159.7	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2446.1	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #2	CC1=C(N)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2182.7	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #2	CC1=C(N)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2127.1	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #2	CC1=C(N)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2515.3	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2477.1	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2437.3	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #1	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2345.2	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #2	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2396.0	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #2	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2470.9	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #2	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]	2407.4	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #3	CC1=C(N)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2422.7	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #3	CC1=C(N)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2427.9	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #3	CC1=C(N)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2465.1	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2690.7	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2742.1	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2413.4	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #2	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2681.9	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #2	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2736.6	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #2	CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2419.3	Standard polar	33892256
2,4-Diamino-6-nitrotoluene,4TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2880.5	Semi standard non polar	33892256
2,4-Diamino-6-nitrotoluene,4TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2996.7	Standard non polar	33892256
2,4-Diamino-6-nitrotoluene,4TBDMS,isomer #1	CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]	2423.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diamino-6-nitrotoluene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-7900000000-6c2cfa70213df5608e38	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diamino-6-nitrotoluene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-Diamino-6-nitrotoluene 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 10V, Positive-QTOF	splash10-0uxr-0900000000-a592c7ee6768fc210bb5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 20V, Positive-QTOF	splash10-0udi-0900000000-2e14976aa7cd24a67f0b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 40V, Positive-QTOF	splash10-0uk9-1900000000-b352b16ef09ebd0fb916	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 10V, Negative-QTOF	splash10-014j-0900000000-06687ddbd81625493f6c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 20V, Negative-QTOF	splash10-014i-0900000000-913fe378446d8720e330	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 40V, Negative-QTOF	splash10-014j-1900000000-8ed928be717d71cd4795	2017-10-06	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

KEGG Compound ID

C16396

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96177

PDB ID

Not Available

ChEBI ID

19342

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Arylamine N-acetyltransferase 1

General function:: Involved in acetyltransferase activity
Specific function:: Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:: NAT1
Uniprot ID:: P18440
Molecular weight:: 33898.445

Reactions

2,4-Diamino-6-nitrotoluene + Acetyl-CoA → 4-Acetamido-2-amino-6-nitrotoluene + Coenzyme A	details

Enzyme Details

2. Arylamine N-acetyltransferase 2

General function:: Involved in acetyltransferase activity
Specific function:: Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:: NAT2
Uniprot ID:: P11245
Molecular weight:: 33570.245

Reactions

2,4-Diamino-6-nitrotoluene + Acetyl-CoA → 4-Acetamido-2-amino-6-nitrotoluene + Coenzyme A	details

Showing metabocard for 2,4-Diamino-6-nitrotoluene (HMDB0060362)

MOL for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

3D MOL for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

3D SDF for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

3D-SDF for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

PDB for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

3D PDB for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

SMILES for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

INCHI for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

Structure for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

3D Structure for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

Reactions

Reactions