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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-03-07 21:32:49 UTC

Update Date

2022-03-07 03:17:37 UTC

HMDB ID

HMDB0059848

Secondary Accession Numbers

HMDB59848

Metabolite Identification

Common Name

m-Ethyl_toluene

Description

m-Ethyl_toluene belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. m-Ethyl_toluene is possibly neutral. These are compounds containing a benzene ring which bears a methane group.

Structure

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

12100
  Mrv1652303202019022D          

 21 21  0  0  0  0            999 V2000
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059848

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

> <INCHI_KEY>
ZLCSFXXPPANWQY-UHFFFAOYSA-N

> <FORMULA>
C9H12

> <MOLECULAR_WEIGHT>
120.1916

> <EXACT_MASS>
120.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.016534454161802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-3-methylbenzene

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.4446572596666662

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.7414

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-ethyltoluene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 12100                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.747   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -2.695   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.421   2.822   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.807   1.759   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.587   0.092   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.908   0.092   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.747  -3.650   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       7.559   1.868   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       7.908   3.172   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.604   3.522   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.908  -2.402   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.603  -1.868   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.253  -3.172   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.557  -3.522   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1    7   10   11                                             
CONECT    3    1    4   12                                                  
CONECT    4    3    6    9                                                  
CONECT    5    1    8   13                                                  
CONECT    6    4    8   14                                                  
CONECT    7    2   15   16   17                                             
CONECT    8    5    6   18                                                  
CONECT    9    4   19   20   21                                             
CONECT   10    2                                                            
CONECT   11    2                                                            
CONECT   12    3                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    7                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20    9                                                            
CONECT   21    9                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-3-ethylbenzene	ChEBI
m-Ethylmethylbenzene	ChEBI
m-Ethyltoluene	ChEBI
m-Methylethylbenzene	ChEBI

Chemical Formula

C₉H₁₂

Average Molecular Weight

120.1916

Monoisotopic Molecular Weight

120.093900384

IUPAC Name

1-ethyl-3-methylbenzene

Traditional Name

M-ethyltoluene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

InChI Key

ZLCSFXXPPANWQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

toluenes (CHEBI:77512 )

Ontology

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	0.058 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.44	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.74 m³·mol⁻¹	ChemAxon
Polarizability	15.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	125.804	31661259
DarkChem	[M-H]-	123.408	31661259
DeepCCS	[M+H]+	138.721	30932474
DeepCCS	[M-H]-	136.325	30932474
DeepCCS	[M-2H]-	170.265	30932474
DeepCCS	[M+Na]+	145.645	30932474
AllCCS	[M+H]+	120.7	32859911
AllCCS	[M+H-H2O]+	115.7	32859911
AllCCS	[M+NH4]+	125.3	32859911
AllCCS	[M+Na]+	126.6	32859911
AllCCS	[M-H]-	124.1	32859911
AllCCS	[M+Na-2H]-	126.2	32859911
AllCCS	[M+HCOO]-	128.5	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.	6.03 minutes	32390414
Predicted by Siyang on May 30, 2022	17.3876 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2130.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	669.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	261.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	457.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	719.5 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	740.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	221.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1480.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	618.5 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	1523.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	506.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	467.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	556.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	456.9 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	38.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
m-Ethyl_toluene	[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	1684.9	Standard polar	33892256
m-Ethyl_toluene	[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	986.4	Standard non polar	33892256
m-Ethyl_toluene	[H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]	985.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - m-Ethyl_toluene CI-B (Non-derivatized)	splash10-00di-0900000000-ee2ccae05f2a7159c701	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - m-Ethyl_toluene CI-B (Non-derivatized)	splash10-00di-0900000000-ee2ccae05f2a7159c701	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - m-Ethyl_toluene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4900000000-002a5e8ee8323acb2aaf	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - m-Ethyl_toluene 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 - m-Ethyl_toluene 10V, Positive-QTOF	splash10-00di-0900000000-05c8a1a46a07122b3b95	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Positive-QTOF	splash10-00di-1900000000-c43236e6111596bc2707	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Positive-QTOF	splash10-0zi0-9200000000-776016c5e8b886d1ad94	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 10V, Negative-QTOF	splash10-014i-0900000000-14720c3912c630e5b597	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Negative-QTOF	splash10-014i-0900000000-537166eb9ba6b6ecefa0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Negative-QTOF	splash10-0gbc-7900000000-e219f77dfdd311b32321	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 10V, Positive-QTOF	splash10-00dl-6900000000-925df95deeb4d57b295f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Positive-QTOF	splash10-0006-9000000000-e9b4049adef2eaf19ca9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Positive-QTOF	splash10-004l-9100000000-5f8ef1b190b7aec388f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 10V, Negative-QTOF	splash10-014i-0900000000-794ffb5dd5f7d8f3ef50	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Negative-QTOF	splash10-014i-1900000000-3fb11cd2f82b918c3e3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Negative-QTOF	splash10-00kf-9200000000-a084c29c1c51b64636de	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Breath
Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24086492	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24811995	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	24811995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohn's disease	24811995	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
Crohn's disease
De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]

Associated OMIM IDs

266600 (Crohn's disease)

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

C14522

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12100

PDB ID

Not Available

ChEBI ID

77512

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

Not Available

Showing metabocard for m-Ethyl_toluene (HMDB0059848)

MOL for HMDB0059848 (m-Ethyl_toluene)

3D MOL for HMDB0059848 (m-Ethyl_toluene)

3D SDF for HMDB0059848 (m-Ethyl_toluene)

3D-SDF for HMDB0059848 (m-Ethyl_toluene)

PDB for HMDB0059848 (m-Ethyl_toluene)

3D PDB for HMDB0059848 (m-Ethyl_toluene)

SMILES for HMDB0059848 (m-Ethyl_toluene)

INCHI for HMDB0059848 (m-Ethyl_toluene)

Structure for HMDB0059848 (m-Ethyl_toluene)

3D Structure for HMDB0059848 (m-Ethyl_toluene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra