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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:22:39 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037131

Secondary Accession Numbers

HMDB37131

Metabolite Identification

Common Name

Furilazole

Description

Furilazole (CAS: 121776-33-8) belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. Furilazole is an extremely weak basic (essentially neutral) compound (based on its pKa). Furilazole is a dichloroacetamide herbicide safener for gramineous crops.

Structure

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

HMDB0037131
     RDKit          3D
Furilazole
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.5722   -2.2393   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -1.1493    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -1.6170    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.8930   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    0.4129   -0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1216    0.4363   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    1.2517   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    0.9859    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    0.0175    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.2798    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.0710    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    0.1232    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.3461    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.6549    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    1.6573    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    2.7737   -1.0650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    1.4829    0.2028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -1.9519   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -2.6247    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -3.0933   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -0.7773    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.2665    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.2329    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.9071   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.9652   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.4676    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.3989    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    1.1349    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    2.0551   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.0905    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 12  2  1  0
 10  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  6
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END


  Mrv1652304062016582D          

 17 18  0  0  0  0            999 V2000
10010.677810012.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.393310012.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.962710012.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.677810011.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10012.107110012.2089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
10011.393310013.4468    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
10011.331410010.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.993510010.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.065110010.1051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.239610010.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.581710011.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.233210010.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.779110009.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.018410008.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.461910010.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.849910008.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.118110009.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  6  0  0  0
  8  4  1  0  0  0  0
  8 12  1  0  0  0  0
 12  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  4  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 14  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037131

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)O[C@H](CN1C(=O)C(Cl)Cl)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
MCNOFYBITGAAGM-MRVPVSSYSA-N

> <FORMULA>
C11H13Cl2NO3

> <MOLECULAR_WEIGHT>
278.13

> <EXACT_MASS>
277.0272487

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.980476023822465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.912275062333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.445990573587856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9149381214207533

> <JCHEM_POLAR_SURFACE_AREA>
42.68000000000001

> <JCHEM_REFRACTIVITY>
64.6569

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037131
     RDKit          3D
Furilazole
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.5722   -2.2393   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -1.1493    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -1.6170    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.8930   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    0.4129   -0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1216    0.4363   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    1.2517   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    0.9859    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    0.0175    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.2798    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.0710    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    0.1232    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.3461    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.6549    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    1.6573    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    2.7737   -1.0650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    1.4829    0.2028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -1.9519   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -2.6247    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -3.0933   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -0.7773    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.2665    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.2329    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.9071   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.9652   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.4676    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.3989    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    1.1349    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    2.0551   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.0905    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 12  2  1  0
 10  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  6
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8686.5998689.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8687.9348690.227   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8685.2648690.227   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0    8686.5998687.916   0.000  0.00  0.00           N+0
HETATM    5 Cl   UNK     0    8689.2678689.457   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0    8687.9348691.767   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0    8687.8198686.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8685.3218686.971   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8687.3218685.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8683.9148686.344   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8684.5538688.305   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8685.7698685.530   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8688.6548684.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8689.1018683.319   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8689.9298685.702   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8690.6538683.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8691.1548684.761   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1    8    7                                                  
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    9    4                                                       
CONECT    8   10   11    4   12                                             
CONECT    9   13   12    7                                                  
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    8    9                                                       
CONECT   13    9   15   14                                                  
CONECT   14   13   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0037131
HETATM    1  C1  UNL     1       1.572  -2.239  -0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.674  -1.149   0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.139  -1.617   1.359  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.336  -0.893  -0.871  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.757   0.413  -0.708  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.122   0.436  -0.154  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.126   1.252  -0.624  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.232   0.986   0.138  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.833   0.018   1.034  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.586  -0.280   0.831  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.256   1.071   0.234  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.348   0.123   0.131  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.749   0.346   0.127  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.503  -0.655   0.025  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.378   1.657   0.234  1.00  0.00           C  
HETATM   16 CL1  UNL     1       2.936   2.774  -1.065  1.00  0.00          CL  
HETATM   17 CL2  UNL     1       5.144   1.483   0.203  1.00  0.00          CL  
HETATM   18  H1  UNL     1       2.090  -1.952  -1.441  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.248  -2.625   0.276  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.896  -3.093  -0.778  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.157  -0.777   2.020  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.717  -2.267   1.178  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.950  -2.233   1.840  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.710   0.907  -1.703  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.083   1.965  -1.427  1.00  0.00           H  
HETATM   26  H9  UNL     1      -5.193   1.468   0.017  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.514  -0.399   1.781  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.129   1.135   1.264  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.478   2.055  -0.162  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.135   2.091   1.247  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   12
CONECT    3   21   22   23
CONECT    4    5
CONECT    5    6   11   24
CONECT    6    7    7   10
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   27
CONECT   11   12   28   29
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   30
END

HMDB0037131
     RDKit          3D
Furilazole
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.5722   -2.2393   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -1.1493    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -1.6170    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.8930   -0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    0.4129   -0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1216    0.4363   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257    1.2517   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321    0.9859    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    0.0175    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -0.2798    0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.0710    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    0.1232    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.3461    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -0.6549    0.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    1.6573    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    2.7737   -1.0650 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    1.4829    0.2028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -1.9519   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -2.6247    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962   -3.0933   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573   -0.7773    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -2.2665    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -2.2329    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.9071   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0830    1.9652   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.4676    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5139   -0.3989    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    1.1349    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777    2.0551   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.0905    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 12  2  1  0
 10  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  6
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5R)-2,2-Dimethyl-3-(dichloroacetyl)-5-(2-furanyl)oxazolidine	ChEBI
2,2-Dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one	ChEBI
(R)-Furilazole	HMDB
2,2-Dichloro-1-[(5R)-5-(2-furanyl)-2,2-dimethyl-3-oxazolidinyl]ethanone	HMDB
2,2-Dichloro-1-[5-(2-furanyl)-2,2-dimethyl-3-oxazolidinyl]ethanone	HMDB
3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyl-oxazolidine	HMDB
3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyloxazolidine	HMDB
Nanogen index code fua (3-010)	HMDB
Furilazole	HMDB

Chemical Formula

C₁₁H₁₃Cl₂NO₃

Average Molecular Weight

278.13

Monoisotopic Molecular Weight

277.0272487

IUPAC Name

2,2-dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one

Traditional Name

2,2-dichloro-1-[(5R)-5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone

CAS Registry Number

121776-57-6

SMILES

CC1(C)O[C@H](CN1C(=O)C(Cl)Cl)C1=CC=CO1

InChI Identifier

InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3/t8-/m1/s1

InChI Key

MCNOFYBITGAAGM-MRVPVSSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Oxazolidines

Direct Parent

Oxazolidines

Alternative Parents

Substituents

Furan
Oxazolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Carboxamide group
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Alkyl chloride
Organic nitrogen compound
Carbonyl group
Alkyl halide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037131)
Cytoplasm (HMDB: HMDB0037131)

Source

Exogenous

Food

Food (HMDB: HMDB0037131)

Not Available

Nutrient (HMDB: HMDB0037131)

Environmental role

Environmental contaminant (HMDB: HMDB0037131)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	97 - 98 °C	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	0.21 g/L	ALOGPS
logP	2.44	ALOGPS
logP	1.91	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	16.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.66 m³·mol⁻¹	ChemAxon
Polarizability	25.98 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	160.321	30932474
DeepCCS	[M-H]-	157.963	30932474
DeepCCS	[M-2H]-	191.255	30932474
DeepCCS	[M+Na]+	166.482	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Furilazole	CC1(C)O[C@H](CN1C(=O)C(Cl)Cl)C1=CC=CO1	2593.5	Standard polar	33892256
Furilazole	CC1(C)O[C@H](CN1C(=O)C(Cl)Cl)C1=CC=CO1	1783.5	Standard non polar	33892256
Furilazole	CC1(C)O[C@H](CN1C(=O)C(Cl)Cl)C1=CC=CO1	1730.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Furilazole 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 - Furilazole 10V, Positive-QTOF	splash10-004i-0090000000-18b26b978c4f814b4e1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furilazole 20V, Positive-QTOF	splash10-004i-5290000000-9a7ba6a073146519e9d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furilazole 40V, Positive-QTOF	splash10-001l-9100000000-7024e97c1314ccf76174	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furilazole 10V, Negative-QTOF	splash10-004i-0090000000-8603cf5957064d70c332	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furilazole 20V, Negative-QTOF	splash10-00pj-9340000000-aa2104c495ecf987b723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Furilazole 40V, Negative-QTOF	splash10-014j-9410000000-59784f5f4f0bea34f3da	2021-09-22	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016125

KNApSAcK ID

Not Available

Chemspider ID

19972248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21116193

PDB ID

Not Available

ChEBI ID

147436

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 Furilazole (HMDB0037131)

MOL for HMDB0037131 (Furilazole)

3D MOL for HMDB0037131 (Furilazole)

3D SDF for HMDB0037131 (Furilazole)

3D-SDF for HMDB0037131 (Furilazole)

PDB for HMDB0037131 (Furilazole)

3D PDB for HMDB0037131 (Furilazole)

SMILES for HMDB0037131 (Furilazole)

INCHI for HMDB0037131 (Furilazole)

Structure for HMDB0037131 (Furilazole)

3D Structure for HMDB0037131 (Furilazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra