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Showing metabocard for 1,3,5-Trichloro-2-methoxybenzene (HMDB0029643)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:44 UTC
Update Date2023-02-21 17:18:55 UTC
HMDB IDHMDB0029643
Secondary Accession Numbers
  • HMDB29643
Metabolite Identification
Common Name1,3,5-Trichloro-2-methoxybenzene
Description1,3,5-Trichloro-2-methoxybenzene, also known as methyl 2,4,6-trichlorophenyl ether or tyrene, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review a significant number of articles have been published on 1,3,5-Trichloro-2-methoxybenzene.
Structure
Data?1676999935
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)


  Mrv1652305261923522D          

 11 11  0  0  0  0            999 V2000
    1.1141    1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)

HMDB0029643
     RDKit          3D
1,3,5-Trichloro-2-methoxybenzene
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7314   -0.0839    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.1040   -0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.0775   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.2329    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.7217    0.2555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.1850    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    0.0134    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -0.0085    0.8080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -1.1521    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.1033   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -2.5598   -0.7082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.8510    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -0.3500   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.9314    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    2.0812    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -2.0776    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)


  Mrv1652305261923522D          

 11 11  0  0  0  0            999 V2000
    1.1141    1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -1.2382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029643

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(Cl)C=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3

> <INCHI_KEY>
WCVOGSZTONGSQY-UHFFFAOYSA-N

> <FORMULA>
C7H5Cl3O

> <MOLECULAR_WEIGHT>
211.473

> <EXACT_MASS>
209.940597903

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
18.308941710290895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichloro-2-methoxybenzene

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
3.6277085793333335

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.932570752654442

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.9356

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyrene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)

HMDB0029643
     RDKit          3D
1,3,5-Trichloro-2-methoxybenzene
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.7314   -0.0839    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    0.1040   -0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.0775   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.2329    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.7217    0.2555 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    1.1850    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    0.0134    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010   -0.0085    0.8080 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -1.1521    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.1033   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -2.5598   -0.7082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.8510    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440   -0.3500   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.9314    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633    2.0812    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712   -2.0776    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1 Cl   UNK     0       2.080   2.311   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       0.693   1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.693   2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.927   1.541   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      -3.314   2.311   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      -1.927   0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.693  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.693   0.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.080  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.314  -0.154   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -0.693  -2.311   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)

COMPND    HMDB0029643
HETATM    1  C1  UNL     1       2.731  -0.084   0.430  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.688   0.104  -0.480  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.346   0.077  -0.181  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.314   1.233   0.184  1.00  0.00           C  
HETATM    5 CL1  UNL     1       0.604   2.722   0.255  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -1.666   1.185   0.481  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.389   0.013   0.425  1.00  0.00           C  
HETATM    8 CL2  UNL     1      -4.101  -0.008   0.808  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -1.730  -1.152   0.058  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.366  -1.103  -0.242  1.00  0.00           C  
HETATM   11 CL3  UNL     1       0.491  -2.560  -0.708  1.00  0.00          CL  
HETATM   12  H1  UNL     1       2.988   0.851   1.000  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.644  -0.350  -0.168  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.508  -0.931   1.134  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.163   2.081   0.761  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.271  -2.078   0.007  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    9   10   10   16
CONECT   10   11
END
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SMILES for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)

COC1=C(Cl)C=C(Cl)C=C1Cl
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INCHI for HMDB0029643 (1,3,5-Trichloro-2-methoxybenzene)

InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl 2,4,6-trichlorophenyl etherChEBI
TyreneChEBI
1,3,5-Trichloro-2-methoxy-benzeneHMDB
1,3,5-Trichloro-2-methoxybenzene, 9ciHMDB
2,4,6-Trichloro-1-methoxybenzeneHMDB
2,4,6-Trichloro-anisoleHMDB
2,4,6-TrichloroanisoleHMDB
2,4.6-TrichloroanisoleHMDB
Anisole, 2,4,6-trichloro- (8ci)HMDB
Benzene, 1,3,5-trichloro-2-methoxy- (9ci)HMDB
TrichloroanisoleHMDB
1,3,5-Trichloro-2-methoxybenzeneChEBI
Chemical FormulaC7H5Cl3O
Average Molecular Weight211.473
Monoisotopic Molecular Weight209.940597903
IUPAC Name1,3,5-trichloro-2-methoxybenzene
Traditional Nametyrene
CAS Registry Number87-40-1
SMILES
COC1=C(Cl)C=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChI KeyWCVOGSZTONGSQY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Ether
  • Organohalogen compound
  • Organic oxygen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 - 62 °CNot Available
Boiling Point241.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.01 mg/mL at 20 °CNot Available
LogP4.11Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP4ALOGPS
logP3.63ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.94 m³·mol⁻¹ChemAxon
Polarizability18.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+137.77830932474
DeepCCS[M-H]-134.5730932474
DeepCCS[M-2H]-171.50530932474
DeepCCS[M+Na]+146.96830932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+132.832859911
AllCCS[M+NH4]+140.832859911
AllCCS[M+Na]+141.932859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-128.532859911
AllCCS[M+HCOO]-129.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3,5-Trichloro-2-methoxybenzeneCOC1=C(Cl)C=C(Cl)C=C1Cl1880.9Standard polar33892256
1,3,5-Trichloro-2-methoxybenzeneCOC1=C(Cl)C=C(Cl)C=C1Cl1322.2Standard non polar33892256
1,3,5-Trichloro-2-methoxybenzeneCOC1=C(Cl)C=C(Cl)C=C1Cl1341.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-08mi-0960000000-de8ef54c1bb1a0ac1a782016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 10V, Positive-QTOFsplash10-03di-0090000000-f529af1a01e3b19a23222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 20V, Positive-QTOFsplash10-03di-0090000000-543a39e57d4773a9995e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 40V, Positive-QTOFsplash10-01q9-0940000000-d2c67a78d4de81a333fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 10V, Negative-QTOFsplash10-0a4i-0090000000-7e3c76ed1a9950c7fc8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 20V, Negative-QTOFsplash10-0a4i-0090000000-7e3c76ed1a9950c7fc8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 40V, Negative-QTOFsplash10-0a4i-0490000000-183c8bade61db0ff33832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 10V, Negative-QTOFsplash10-0a4i-0090000000-bb489de3ef7ca6fbf7452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 20V, Negative-QTOFsplash10-0a4i-0090000000-bb489de3ef7ca6fbf7452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 10V, Positive-QTOFsplash10-03di-0090000000-effa10fd233819efb3f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 20V, Positive-QTOFsplash10-03di-0090000000-effa10fd233819efb3f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3,5-Trichloro-2-methoxybenzene 40V, Positive-QTOFsplash10-0229-0930000000-07798209e5ae4e2a74492021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000814
KNApSAcK IDC00017818
Chemspider ID6620
KEGG Compound IDC11510
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6884
PDB IDNot Available
ChEBI ID19333
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1162861
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .