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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:29 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032558

Secondary Accession Numbers

HMDB32558

Metabolite Identification

Common Name

Dinitolmide

Description

Dinitolmide, also known as D.O.T. or coccidine, belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. Based on a literature review very few articles have been published on Dinitolmide.

Structure

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


  Mrv0541 02241219592D          

 16 16  0  0  0  0            999 V2000
    2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032558

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

> <INCHI_KEY>
ZEFNOZRLAWVAQF-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.1583

> <EXACT_MASS>
225.038570349

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.099996012594502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3,5-dinitrobenzamide

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2172758783333335

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.805035207717161

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2284447022712701

> <JCHEM_POLAR_SURFACE_AREA>
134.73000000000002

> <JCHEM_REFRACTIVITY>
54.827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3,5-dinitrobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.003  -1.154   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -2.617  -3.464   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -2.617  -1.924   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -4.003  -1.154   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.385   3.464   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.001   2.694   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.231   3.464   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.617  -3.464   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.617  -1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.385  -1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.001  -1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.385  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.385   0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.001   1.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385   0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.617   1.154   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    3                                                            
CONECT    3    2    4   12                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7   14                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
D.O.T.	Kegg
2-Methyl-3,5-dinitro-benzamide	HMDB
2-Methyl-3,5-dinitrobenzamide, 9ci	HMDB
3,5-Dinitro-O-toluamide	HMDB
Abilene	HMDB
Coccidine	HMDB
Coccidine a	HMDB
Coccidot	HMDB
Dinitolmida	HMDB
Dinitolmide, ban, inn	HMDB
Dinitolmidum	HMDB
Dinitrotoluamide	HMDB
Methyldinitrobenzamide	HMDB
Salcostat	HMDB
Whitsyn T	HMDB
Zamix	HMDB
Zoalene	HMDB
Zoamix	HMDB

Chemical Formula

C₈H₇N₃O₅

Average Molecular Weight

225.1583

Monoisotopic Molecular Weight

225.038570349

IUPAC Name

2-methyl-3,5-dinitrobenzamide

Traditional Name

2-methyl-3,5-dinitrobenzamide

CAS Registry Number

148-01-6

SMILES

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

InChI Identifier

InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

InChI Key

ZEFNOZRLAWVAQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Dinitrotoluenes

Alternative Parents

Substituents

Dinitrotoluene
Benzamide
Benzoic acid or derivatives
Nitrobenzene
O-toluamide
Toluamide
Nitroaromatic compound
Benzoyl
Carboxamide group
C-nitro compound
Primary carboxylic acid amide
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic zwitterion
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032558)
Cytoplasm (HMDB: HMDB0032558)

Source

Exogenous

Exogenous (HMDB: HMDB0032558)

Food

Food (HMDB: HMDB0032558)

Endogenous

Endogenous (HMDB: HMDB0032558)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0032558)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	143.675	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000887

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	0.73	ALOGPS
logP	1.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.83 m³·mol⁻¹	ChemAxon
Polarizability	19.1 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]+	152.454	31661259
DarkChem	[M-H]-	150.752	31661259
DeepCCS	[M+H]+	148.148	30932474
DeepCCS	[M-H]-	145.753	30932474
DeepCCS	[M-2H]-	179.567	30932474
DeepCCS	[M+Na]+	154.36	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	141.9	32859911
AllCCS	[M+Na-2H]-	142.1	32859911
AllCCS	[M+HCOO]-	142.3	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.	2.45 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0262 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	73.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1070.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	349.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	107.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	305.2 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	361.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	168.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	817.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.1 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	997.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	503.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	387.5 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	259.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dinitolmide	CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O	3094.7	Standard polar	33892256
Dinitolmide	CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O	1957.3	Standard non polar	33892256
Dinitolmide	CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O	2135.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dinitolmide,1TMS,isomer #1	CC1=C(C(=O)N[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2077.1	Semi standard non polar	33892256
Dinitolmide,1TMS,isomer #1	CC1=C(C(=O)N[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2254.2	Standard non polar	33892256
Dinitolmide,2TMS,isomer #1	CC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2177.3	Semi standard non polar	33892256
Dinitolmide,2TMS,isomer #1	CC1=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2274.6	Standard non polar	33892256
Dinitolmide,1TBDMS,isomer #1	CC1=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2363.8	Semi standard non polar	33892256
Dinitolmide,1TBDMS,isomer #1	CC1=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2403.2	Standard non polar	33892256
Dinitolmide,2TBDMS,isomer #1	CC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2691.1	Semi standard non polar	33892256
Dinitolmide,2TBDMS,isomer #1	CC1=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]	2643.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dinitolmide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9220000000-0ed4181a127531e0e7be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dinitolmide 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 - Dinitolmide 15V, Negative-QTOF	splash10-001i-0910000000-5569bb7e0be45d469e68	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dinitolmide 30V, Negative-QTOF	splash10-001i-1900000000-5bbad5c039aa037bfc0b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dinitolmide 60V, Negative-QTOF	splash10-004i-9100000000-0ce4449e88f3346485db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dinitolmide 45V, Negative-QTOF	splash10-004i-9500000000-123b575734c9fef5cea3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 10V, Positive-QTOF	splash10-004i-0090000000-5257a8757931e3fe876b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 20V, Positive-QTOF	splash10-0uk9-0190000000-144234dec36900b65206	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 40V, Positive-QTOF	splash10-0fdk-1950000000-c7a5a0284bb9a1e66ad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 10V, Negative-QTOF	splash10-00di-0090000000-9c1b6c5458e1f97509ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 20V, Negative-QTOF	splash10-00di-0090000000-ba1a5248693f0e490236	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 40V, Negative-QTOF	splash10-0006-9130000000-978002d42f34ee95a2ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 10V, Negative-QTOF	splash10-00di-0090000000-21a0e41cb51349bf630c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 20V, Negative-QTOF	splash10-00di-0090000000-21a0e41cb51349bf630c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 40V, Negative-QTOF	splash10-00di-0090000000-21a0e41cb51349bf630c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 10V, Positive-QTOF	splash10-004i-0090000000-787453642135a02e1073	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 20V, Positive-QTOF	splash10-004i-0090000000-787453642135a02e1073	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dinitolmide 40V, Positive-QTOF	splash10-056u-5970000000-da0da4e254e24bd3a4b9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

DB11480

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010490

KNApSAcK ID

Not Available

Chemspider ID

2982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dinitolmide

METLIN ID

Not Available

PubChem Compound

3092

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dinitolmide (HMDB0032558)

MOL for HMDB0032558 (Dinitolmide)

3D MOL for HMDB0032558 (Dinitolmide)

3D SDF for HMDB0032558 (Dinitolmide)

3D-SDF for HMDB0032558 (Dinitolmide)

PDB for HMDB0032558 (Dinitolmide)

3D PDB for HMDB0032558 (Dinitolmide)

SMILES for HMDB0032558 (Dinitolmide)

INCHI for HMDB0032558 (Dinitolmide)

Structure for HMDB0032558 (Dinitolmide)

3D Structure for HMDB0032558 (Dinitolmide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra