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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:58:33 UTC

Update Date

2022-03-07 03:17:44 UTC

HMDB ID

HMDB0060384

Secondary Accession Numbers

HMDB60384

Metabolite Identification

Common Name

4-Acetamido-2-amino-6-nitrotoluene

Description

4-Acetamido-2-amino-6-nitrotoluene belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. 4-Acetamido-2-amino-6-nitrotoluene is a moderately basic compound (based on its pKa).

Structure

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


  Mrv0541 05161317582D          

 15 15  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.0000    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    2.4750    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    0.0000    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
    2.1434   -0.4125    0.0000 N   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  4  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060384

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)

> <INCHI_KEY>
VVBFFAYCAFLAAG-UHFFFAOYSA-N

> <FORMULA>
C9H11N3O3

> <MOLECULAR_WEIGHT>
209.2019

> <EXACT_MASS>
209.080041233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.433404705307026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-amino-4-methyl-5-nitrophenyl)ethanimidic acid

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.5628924783333336

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.685005611860315

> <JCHEM_PKA_STRONGEST_BASIC>
1.5556851625323351

> <JCHEM_POLAR_SURFACE_AREA>
104.42999999999998

> <JCHEM_REFRACTIVITY>
58.7424

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-amino-4-methyl-5-nitrophenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       0.000   6.160   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       0.000   1.540   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   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7    8                                                       
CONECT    4    7    9                                                       
CONECT    5    1    8    9                                                  
CONECT    6    2   11   13                                                  
CONECT    7    3    4   11                                                  
CONECT    8    3    5   10                                                  
CONECT    9    4    5   12                                                  
CONECT   10    8                                                            
CONECT   11    6    7                                                       
CONECT   12    9   14   15                                                  
CONECT   13    6                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0060384
HETATM    1  C1  UNL     1       3.210  -0.709   0.840  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.228   0.427  -0.092  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.463   0.990  -0.446  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.191   0.942  -0.606  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.853   0.565  -0.413  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.363  -0.709  -0.645  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.977  -1.009  -0.431  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.423  -2.346  -0.689  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.847  -0.036   0.018  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.270  -0.373   0.241  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.379   1.236   0.254  1.00  0.00           C  
HETATM   12  N3  UNL     1      -2.207   2.281   0.713  1.00  0.00           N1+
HETATM   13  O2  UNL     1      -3.165   2.032   1.450  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.940   3.562   0.336  1.00  0.00           O1-
HETATM   15  C9  UNL     1      -0.036   1.536   0.040  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.148  -0.802   1.426  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.087  -1.649   0.255  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.384  -0.595   1.572  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.966   0.683  -1.267  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.057  -1.461  -0.998  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.203  -3.087   0.010  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.954  -2.604  -1.539  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.511  -1.309  -0.327  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.955   0.433  -0.057  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.411  -0.535   1.334  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.329   2.539   0.227  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    4
CONECT    3   19
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7   20
CONECT    7    8    9    9
CONECT    8   21   22
CONECT    9   10   11
CONECT   10   23   24   25
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   15   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Acetylamino-2-amino-6-nitrotoluene	ChEBI

Chemical Formula

C₉H₁₁N₃O₃

Average Molecular Weight

209.2019

Monoisotopic Molecular Weight

209.080041233

IUPAC Name

N-(3-amino-4-methyl-5-nitrophenyl)ethanimidic acid

Traditional Name

N-(3-amino-4-methyl-5-nitrophenyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1=CC(N)=C(C)C(=C1)N(=O)=O

InChI Identifier

InChI=1S/C9H11N3O3/c1-5-8(10)3-7(11-6(2)13)4-9(5)12(14)15/h3-4H,10H2,1-2H3,(H,11,13)

InChI Key

VVBFFAYCAFLAAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
Nitrobenzene
N-acetylarylamine
Nitrotoluene
Nitroaromatic compound
N-arylamide
Aniline or substituted anilines
Aminotoluene
Toluene
Acetamide
Amino acid or derivatives
Carboxamide group
C-nitro compound
Secondary carboxylic acid amide
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic oxoazanium
Carbonyl group
Organooxygen compound
Organonitrogen compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Organic zwitterion
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

acetamides (CHEBI:20302 )
aromatic amide (CHEBI:20302 )
amino-nitrotoluene (CHEBI:20302 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060384)

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	0.3 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.56	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.74 m³·mol⁻¹	ChemAxon
Polarizability	20.43 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]+	150.275	31661259
DarkChem	[M-H]-	144.318	31661259
DeepCCS	[M+H]+	144.925	30932474
DeepCCS	[M-H]-	142.567	30932474
DeepCCS	[M-2H]-	176.536	30932474
DeepCCS	[M+Na]+	151.415	30932474
AllCCS	[M+H]+	145.4	32859911
AllCCS	[M+H-H2O]+	141.4	32859911
AllCCS	[M+NH4]+	149.1	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	144.1	32859911
AllCCS	[M+Na-2H]-	144.6	32859911
AllCCS	[M+HCOO]-	145.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.16 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2765 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1026.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	285.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	91.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	44.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	245.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	296.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	719.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	233.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	810.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	399.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	311.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	140.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetamido-2-amino-6-nitrotoluene	CC(O)=NC1=CC(N)=C(C)C(=C1)N(=O)=O	3284.8	Standard polar	33892256
4-Acetamido-2-amino-6-nitrotoluene	CC(O)=NC1=CC(N)=C(C)C(=C1)N(=O)=O	2374.0	Standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene	CC(O)=NC1=CC(N)=C(C)C(=C1)N(=O)=O	2135.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Acetamido-2-amino-6-nitrotoluene,1TMS,isomer #1	CC(=NC1=CC(N)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C	1972.2	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,1TMS,isomer #2	CC(O)=NC1=CC(N[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1	2137.6	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TMS,isomer #1	CC(=NC1=CC(N[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C	2103.4	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TMS,isomer #1	CC(=NC1=CC(N[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C	2206.3	Standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TMS,isomer #1	CC(=NC1=CC(N[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C	2482.3	Standard polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TMS,isomer #2	CC(O)=NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1	2226.7	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TMS,isomer #2	CC(O)=NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1	2301.8	Standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TMS,isomer #2	CC(O)=NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1	2690.7	Standard polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,3TMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C	2080.2	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,3TMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C	2301.2	Standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,3TMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C	2368.6	Standard polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,1TBDMS,isomer #1	CC(=NC1=CC(N)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C(C)(C)C	2246.2	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,1TBDMS,isomer #2	CC(O)=NC1=CC(N[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1	2427.1	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TBDMS,isomer #1	CC(=NC1=CC(N[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C(C)(C)C	2586.0	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TBDMS,isomer #1	CC(=NC1=CC(N[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C(C)(C)C	2633.8	Standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TBDMS,isomer #1	CC(=NC1=CC(N[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C(C)(C)C	2649.1	Standard polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TBDMS,isomer #2	CC(O)=NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1	2613.3	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TBDMS,isomer #2	CC(O)=NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1	2683.9	Standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,2TBDMS,isomer #2	CC(O)=NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1	2784.3	Standard polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,3TBDMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C(C)(C)C	2787.7	Semi standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,3TBDMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C(C)(C)C	2934.2	Standard non polar	33892256
4-Acetamido-2-amino-6-nitrotoluene,3TBDMS,isomer #1	CC(=NC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C)C([N+](=O)[O-])=C1)O[Si](C)(C)C(C)(C)C	2633.7	Standard polar	33892256

Spectra

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

C16420

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543177

PDB ID

Not Available

ChEBI ID

20302

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 4-Acetamido-2-amino-6-nitrotoluene (HMDB0060384)

MOL for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

3D MOL for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

3D SDF for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

3D-SDF for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

PDB for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

3D PDB for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

SMILES for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

INCHI for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

Structure for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

3D Structure for HMDB0060384 (4-Acetamido-2-amino-6-nitrotoluene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Reactions

Reactions