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Showing NP-Card for Methyl hippurate (NP0000158)

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Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-06-29 00:46:30 UTC
NP-MRD IDNP0000158
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl hippurate
DescriptionMethylhippuric acid is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) Which is an enzyme that catalyzes the chemical reaction: Acyl-CoA + glycine < -- > CoA + N-acylglycine. Methylhippuric acid is a metabolite of xylene which is an aromatic hydrocarbon widely used as a solvant. The amount of methylhippuric acid can be measured in urine of workers exposed to xylene (PMID 8689499 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000158 (Methyl hippurate)


  Mrv1652305271900212D          

 14 14  0  0  0  0            999 V2000
   24.7805  -16.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -17.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -18.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -18.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -17.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -15.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7805  -16.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -18.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -19.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -21.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
Download

3D MOL for NP0000158 (Methyl hippurate)

HMDB0000859
     RDKit          3D
Methyl hippurate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2899    1.1104    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.2119   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.9854    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -1.3781    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -1.6580   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.8930   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -1.1739   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -2.1447   -1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -0.3950   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.9742   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    1.8778   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    1.3935    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    0.0336    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -0.8496    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    1.1864    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.1358   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    0.9705   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.6453   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -2.7145   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.1593    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3658   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    2.9553   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.0502    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -0.3646    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -1.9041    0.2961 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for NP0000158 (Methyl hippurate)


  Mrv1652305271900212D          

 14 14  0  0  0  0            999 V2000
   24.7805  -16.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -17.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -18.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -18.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -17.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -15.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7805  -16.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -18.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -19.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -21.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)

> <INCHI_KEY>
XTKVNQKOTKPCKM-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.66571822389457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(phenylformamido)acetate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6714395403333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.934330272613664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3086239874329317

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
50.88680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (phenylformamido)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000158 (Methyl hippurate)

HMDB0000859
     RDKit          3D
Methyl hippurate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.2899    1.1104    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    0.2119   -0.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.9854    0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -1.3781    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -1.6580   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.8930   -0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -1.1739   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606   -2.1447   -1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -0.3950   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.9742   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    1.8778   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130    1.3935    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0438    0.0336    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -0.8496    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    1.1864    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    2.1358   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    0.9705   -0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.6453   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -2.7145   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.1593    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3658   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    2.9553   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7090    2.0502    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -0.3646    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1688   -1.9041    0.2961 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for NP0000158 (Methyl hippurate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      46.257 -30.143   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      47.591 -32.453   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      42.256 -33.993   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      44.923 -33.993   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      44.923 -32.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.591 -29.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.257 -31.683   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.589 -34.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.589 -36.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.256 -37.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.923 -37.074   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.256 -38.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.923 -38.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.589 -39.384   0.000  0.00  0.00           C+0
CONECT    1    6    7                                                       
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    7                                                       
CONECT    6    1                                                            
CONECT    7    1    2    5                                                  
CONECT    8    3    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for NP0000158 (Methyl hippurate)

COMPND    HMDB0000859
HETATM    1  C1  UNL     1       4.290   1.110   0.126  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.368   0.212  -0.361  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.975  -0.985   0.305  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.496  -1.378   1.382  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.857  -1.658  -0.443  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.654  -0.893  -0.025  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.606  -1.174  -0.575  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.761  -2.145  -1.405  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.788  -0.395  -0.262  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.648   0.974  -0.413  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.673   1.878  -0.156  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.913   1.393   0.278  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.044   0.034   0.419  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.990  -0.850   0.151  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.114   1.186   1.244  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.929   2.136  -0.219  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.331   0.971  -0.146  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.038  -1.645  -1.505  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.729  -2.714  -0.138  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.786  -0.159   0.682  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.714   1.366  -0.769  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.553   2.955  -0.258  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.709   2.050   0.502  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.997  -0.365   0.731  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.169  -1.904   0.296  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   18   19
CONECT    6    7   20
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for NP0000158 (Methyl hippurate)

COC(=O)CNC(=O)C1=CC=CC=C1
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INCHI for NP0000158 (Methyl hippurate)

InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)
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View in JSmol
Synonyms
ValueSource
Hippurate methyl esterChEBI
Hippuric acid methyl esterChEBI
N-Benzoyl-glycine methyl esterChEBI
N-Benzoylglycine methyl esterChEBI
Hippate methyl esterGenerator
Hippic acid methyl esterGenerator
Methyl hippuric acidGenerator
MethylhippateHMDB
Methylhippic acidHMDB
Methyl (benzoylamino)acetateHMDB
Methyl benzoylaminoacetateHMDB
Methyl benzoylglycinateHMDB
Methyl N-benzoylglycinateHMDB
Methyl hippurateHMDB
Chemical FormulaC10H11NO3
Average Mass193.1992 Da
Monoisotopic Mass193.07389 Da
IUPAC Namemethyl 2-(phenylformamido)acetate
Traditional Namemethyl (phenylformamido)acetate
CAS Registry Number1205-08-9
SMILES
COC(=O)CNC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)
InChI KeyXTKVNQKOTKPCKM-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol, simulated)V.dorna832021-08-31View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol, experimental)V.dorna832021-08-31View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CD3OD, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol, simulated)Varshavi.d262021-07-25View Spectrum
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Methyl ester
  • Carboxylic acid ester
  • Carboximidic acid
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility17 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.82 g/LALOGPS
logP0.96ALOGPS
logP0.67ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)14.93ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.89 m³·mol⁻¹ChemAxon
Polarizability19.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000859
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022285
KNApSAcK IDNot Available
Chemspider ID13907
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5822
PubChem Compound14566
PDB IDNot Available
ChEBI ID70869
Good Scents IDNot Available
References
General References
  1. Sakai T: [Studies on the evaluation of exposure to industrial chemicals]. Sangyo Eiseigaku Zasshi. 1996 May;38(3):119-37. [PubMed:8689499 ]
  2. Mizunuma K, Kawai T, Yasugi T, Horiguchi S, Iwami O, Ikeda M: In vitro hydrolysis of methyl acetate, a limitation in application of head-space gas-chromatography in biological monitoring of exposure. Toxicol Lett. 1992 Sep;62(2-3):247-53. [PubMed:1412510 ]
  3. Ernstgard L, Sjogren B, Warholm M, Johanson G: Sex differences in the toxicokinetics of inhaled solvent vaporsin humans 1. m-Xylene. Toxicol Appl Pharmacol. 2003 Dec 1;193(2):147-57. [PubMed:14644617 ]
  4. Yokoyama K, Araki S, Murata K, Nishikitani M, Nakaaki K, Yokota J, Ito A, Sakata E: Postural sway frequency analysis in workers exposed to n-hexane, xylene, and toluene: assessment of subclinical cerebellar dysfunction. Environ Res. 1997;74(2):110-5. [PubMed:9339223 ]
  5. Murata K, Araki S, Yokoyama K, Yamashita K, Okajima F, Nakaaki K: Changes in autonomic function as determined by ECG R-R interval variability in sandal, shoe and leather workers exposed to n-hexane, xylene and toluene. Neurotoxicology. 1994 Winter;15(4):867-75. [PubMed:7715857 ]
  6. (). Organic solvents in the working environment and exposure levels of workers in small-sized enterprises. Fukabori, S., Nakaaki, K., Hanaoka, Tomoyuki. Div. Work Environ. Occup. Dis., Inst. Sci. Labour, Kawasaki, Japan. Rodo Kagaku (1993), 69(5), 173-92. CODEN: ROKAAV ISSN: 0035-7774. Journal written in Japanese. CAN 119:42973 AN 1993:442973. .