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Showing metabocard for 4-Chloro-6,7-dimethoxy-2-benzoxazolinone (HMDB0034577)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:27:16 UTC
Update Date2022-03-07 02:54:09 UTC
HMDB IDHMDB0034577
Secondary Accession Numbers
  • HMDB34577
Metabolite Identification
Common Name4-Chloro-6,7-dimethoxy-2-benzoxazolinone
Description4-Chloro-6,7-dimethoxy-2-benzoxazolinone belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. 4-Chloro-6,7-dimethoxy-2-benzoxazolinone has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and fats and oils. This could make 4-chloro-6,7-dimethoxy-2-benzoxazolinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Chloro-6,7-dimethoxy-2-benzoxazolinone.
Structure
Data?1563862584
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)


  Mrv0541 02241211392D          

 15 16  0  0  0  0            999 V2000
   -0.5616    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.0371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)

HMDB0034577
     RDKit          3D
4-Chloro-6,7-dimethoxy-2-benzoxazolinone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.3832   -0.8420   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.0408    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.3734    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.6109   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.8775   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -3.4281   -0.7544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -0.8918    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.8138    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.4031    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.7864    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533    1.0826    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.3578    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.5809    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.8388    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    2.8114   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.2159   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -1.6616   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -1.3197    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -2.3733   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.6137   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    3.0604   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    3.7129   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.4282   -1.1783 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
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  8 20  1  0
 15 21  1  0
 15 22  1  0
 15 23  1  0
M  END
Download

3D SDF for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)


  Mrv0541 02241211392D          

 15 16  0  0  0  0            999 V2000
   -0.5616    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -0.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.0371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034577

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(Cl)=C2NC(=O)OC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12)

> <INCHI_KEY>
VTZLLYJSIAQXFJ-UHFFFAOYSA-N

> <FORMULA>
C9H8ClNO4

> <MOLECULAR_WEIGHT>
229.617

> <EXACT_MASS>
229.014185456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.76472993304323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.6203287636666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.08888405809134

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4866312651337257

> <JCHEM_POLAR_SURFACE_AREA>
56.79

> <JCHEM_REFRACTIVITY>
53.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-6,7-dimethoxy-3H-1,3-benzoxazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)

HMDB0034577
     RDKit          3D
4-Chloro-6,7-dimethoxy-2-benzoxazolinone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.3832   -0.8420   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.0408    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.3734    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.6109   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.8775   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -3.4281   -0.7544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -0.8918    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.8138    0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.4031    0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580    0.7864    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3533    1.0826    0.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.3578    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.5809    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    1.8388    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    2.8114   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2589   -0.2159   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -1.6616   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7477   -1.3197    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -2.3733   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.6137   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    3.0604   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    3.7129   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    2.4282   -1.1783 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
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  8 20  1  0
 15 21  1  0
 15 22  1  0
 15 23  1  0
M  END
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PDB for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)

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  N   UNK     0      -1.048   2.267   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.462   2.721   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.368   1.511   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.462   0.302   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.048   0.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.109  -0.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.806  -1.814   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.293  -2.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.763  -1.208   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.275  -1.663   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.333  -0.605   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.010  -3.779   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.368  -4.233   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.914   4.233   0.000  0.00  0.00           O+0
HETATM   15 Cl   UNK     0      -3.333   0.069   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15    6                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)

COMPND    HMDB0034577
HETATM    1  C1  UNL     1      -3.383  -0.842  -0.202  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.301  -0.041   0.123  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.978  -0.373   0.093  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.481  -1.611  -0.281  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.877  -1.877  -0.287  1.00  0.00           C  
HETATM    6 CL1  UNL     1       1.521  -3.428  -0.754  1.00  0.00          CL  
HETATM    7  C5  UNL     1       1.766  -0.892   0.086  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.101  -0.814   0.191  1.00  0.00           N  
HETATM    9  C6  UNL     1       3.462   0.403   0.608  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.658   0.786   0.804  1.00  0.00           O  
HETATM   11  O3  UNL     1       2.353   1.083   0.764  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.303   0.358   0.466  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.054   0.581   0.458  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.500   1.839   0.842  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.635   2.811  -0.188  1.00  0.00           C  
HETATM   16  H1  UNL     1      -4.259  -0.216  -0.541  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.178  -1.662  -0.903  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.748  -1.320   0.748  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.159  -2.373  -0.570  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.732  -1.614  -0.033  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.720   3.060  -0.243  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.025   3.713  -0.001  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.352   2.428  -1.178  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   19
CONECT    5    6    7    7
CONECT    7    8   12
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   13
CONECT   13   14
CONECT   14   15
CONECT   15   21   22   23
END
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SMILES for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)

COC1=CC(Cl)=C2NC(=O)OC2=C1OC
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INCHI for HMDB0034577 (4-Chloro-6,7-dimethoxy-2-benzoxazolinone)

InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H8ClNO4
Average Molecular Weight229.617
Monoisotopic Molecular Weight229.014185456
IUPAC Name4-chloro-6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one
Traditional Name4-chloro-6,7-dimethoxy-3H-1,3-benzoxazol-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC(Cl)=C2NC(=O)OC2=C1OC
InChI Identifier
InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12)
InChI KeyVTZLLYJSIAQXFJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassNot Available
Direct ParentBenzoxazoles
Alternative Parents
Substituents
  • Benzoxazole
  • Anisole
  • Alkyl aryl ether
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Heteroaromatic compound
  • Azole
  • Oxazole
  • Oxacycle
  • Azacycle
  • Ether
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP1.98ALOGPS
logP1.62ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.79 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54 m³·mol⁻¹ChemAxon
Polarizability20.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.20830932474
DeepCCS[M-H]-135.8530932474
DeepCCS[M-2H]-170.67730932474
DeepCCS[M+Na]+146.2330932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+149.932859911
AllCCS[M+Na]+150.932859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-144.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 5.21 minutes32390414
Predicted by Siyang on May 30, 202211.6124 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.33 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1595.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid143.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid217.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid111.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid425.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid508.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)119.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid937.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid371.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1226.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid283.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate440.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA347.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water50.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Chloro-6,7-dimethoxy-2-benzoxazolinoneCOC1=CC(Cl)=C2NC(=O)OC2=C1OC2973.8Standard polar33892256
4-Chloro-6,7-dimethoxy-2-benzoxazolinoneCOC1=CC(Cl)=C2NC(=O)OC2=C1OC1940.6Standard non polar33892256
4-Chloro-6,7-dimethoxy-2-benzoxazolinoneCOC1=CC(Cl)=C2NC(=O)OC2=C1OC1996.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Chloro-6,7-dimethoxy-2-benzoxazolinone,1TMS,isomer #1COC1=CC(Cl)=C2C(=C1OC)OC(=O)N2[Si](C)(C)C2011.5Semi standard non polar33892256
4-Chloro-6,7-dimethoxy-2-benzoxazolinone,1TMS,isomer #1COC1=CC(Cl)=C2C(=C1OC)OC(=O)N2[Si](C)(C)C2012.7Standard non polar33892256
4-Chloro-6,7-dimethoxy-2-benzoxazolinone,1TBDMS,isomer #1COC1=CC(Cl)=C2C(=C1OC)OC(=O)N2[Si](C)(C)C(C)(C)C2185.6Semi standard non polar33892256
4-Chloro-6,7-dimethoxy-2-benzoxazolinone,1TBDMS,isomer #1COC1=CC(Cl)=C2C(=C1OC)OC(=O)N2[Si](C)(C)C(C)(C)C2214.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1940000000-7c7b19baa8cbd980af342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 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 - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 10V, Positive-QTOFsplash10-001i-0090000000-eb61507a8752e42529362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 20V, Positive-QTOFsplash10-001i-0090000000-31d91f77a7d24a304d472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 40V, Positive-QTOFsplash10-01q9-0590000000-8fd010e8880699c480c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 10V, Negative-QTOFsplash10-004i-0090000000-d6f868c468716dfbd85e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 20V, Negative-QTOFsplash10-004i-0090000000-c9bc5db34f9e71444ce02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 40V, Negative-QTOFsplash10-03di-2390000000-10dfd378018a78ab9e4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 10V, Positive-QTOFsplash10-001i-0090000000-0388e261e2146b204c4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 20V, Positive-QTOFsplash10-001i-0090000000-0388e261e2146b204c4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 40V, Positive-QTOFsplash10-03di-1910000000-c009e7767a6eed7425812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 10V, Negative-QTOFsplash10-004i-0090000000-86996fa3612fb7c7b12a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 20V, Negative-QTOFsplash10-004i-1090000000-7f239f58d36eccb0327c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-6,7-dimethoxy-2-benzoxazolinone 40V, Negative-QTOFsplash10-001i-9220000000-012dc549cb2b8dd5e0892021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013090
KNApSAcK IDNot Available
Chemspider ID28554354
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67761025
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .