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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:46:54 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034854

Secondary Accession Numbers

HMDB34854

Metabolite Identification

Common Name

Flumioxazin

Description

Flumioxazin, also known as S-53482 or sumisoya, belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group. Based on a literature review a significant number of articles have been published on Flumioxazin.

Structure

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

  Mrv0541 05061308062D          

 26 29  0  0  0  0            999 V2000
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0034854
     RDKit          3D
Flumioxazin
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.4335    2.3416    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.1626    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.2817    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.4340    0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.5354    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -0.7618    1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.3894   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.7173   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.6245   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.6720   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -0.5855   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.6355   -3.2543 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.4446   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -0.3703   -0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.0029    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -1.7706    1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -0.6289    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.1745   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    0.7044   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549    1.0868    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    0.0190    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9998    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.3787   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.1190   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.3936    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.4821   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.4005    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -0.7337    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.6534    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.6971   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.0390   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -0.7845   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.1054   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.5699   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    2.0421    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    1.3893   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.5195    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.5127    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -1.1540    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -2.0051    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.2820    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  2  0
 26  4  1  0
 26  9  1  0
 23 14  1  0
 22 17  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
M  END

  Mrv0541 05061308062D          

 26 29  0  0  0  0            999 V2000
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    3.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252    1.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034854

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

> <INCHI_KEY>
FOUWCSDKDDHKQP-UHFFFAOYSA-N

> <FORMULA>
C19H15FN2O4

> <MOLECULAR_WEIGHT>
354.3318

> <EXACT_MASS>
354.101585183

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.258763508806965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.4784631706666667

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0336608372712632

> <JCHEM_POLAR_SURFACE_AREA>
66.92

> <JCHEM_REFRACTIVITY>
89.81929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumioxazin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034854
     RDKit          3D
Flumioxazin
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.4335    2.3416    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.1626    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.2817    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.4340    0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.5354    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -0.7618    1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.3894   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.7173   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.6245   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.6720   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -0.5855   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.6355   -3.2543 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.4446   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -0.3703   -0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.0029    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -1.7706    1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -0.6289    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.1745   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    0.7044   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549    1.0868    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    0.0190    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9998    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.3787   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.1190   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.3936    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.4821   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.4005    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -0.7337    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.6534    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.6971   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.0390   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -0.7845   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.1054   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.5699   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    2.0421    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    1.3893   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.5195    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.5127    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -1.1540    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -2.0051    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.2820    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  2  0
 26  4  1  0
 26  9  1  0
 23 14  1  0
 22 17  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.977   7.805   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.747   6.472   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.437   7.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.977   5.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.667   6.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.437   5.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.161   6.152   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.407   3.994   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       0.000   1.540   0.000  0.00  0.00           F+0
HETATM   21  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.984   7.182   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.727   2.487   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7    2   21                                                       
CONECT    8   13   16                                                       
CONECT    9   14   15                                                       
CONECT   10   17   26                                                       
CONECT   11    5   12   18                                                  
CONECT   12    6   11   19                                                  
CONECT   13    8   14   20                                                  
CONECT   14    9   13   22                                                  
CONECT   15    9   16   21                                                  
CONECT   16    8   15   26                                                  
CONECT   17   10   21   23                                                  
CONECT   18   11   22   24                                                  
CONECT   19   12   22   25                                                  
CONECT   20   13                                                            
CONECT   21    7   15   17                                                  
CONECT   22   14   18   19                                                  
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   10   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0034854
HETATM    1  C1  UNL     1       3.434   2.342   2.596  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.484   1.163   2.360  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.535  -0.282   2.050  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.846  -0.434   0.657  1.00  0.00           N  
HETATM    5  C4  UNL     1       5.215  -0.535   0.229  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.097  -0.762   1.108  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.635  -0.389  -1.169  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.543  -0.717  -2.005  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.214  -0.625  -1.640  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.220  -0.672  -2.587  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.903  -0.585  -2.273  1.00  0.00           C  
HETATM   12  F1  UNL     1      -0.020  -0.636  -3.254  1.00  0.00           F  
HETATM   13  C9  UNL     1       0.489  -0.445  -0.971  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.906  -0.370  -0.632  1.00  0.00           N  
HETATM   15  C10 UNL     1      -1.614  -1.003   0.418  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.112  -1.771   1.287  1.00  0.00           O  
HETATM   17  C11 UNL     1      -3.037  -0.629   0.347  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.196   0.174  -0.671  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.536   0.704  -0.994  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.255   1.087   0.247  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.266   0.019   1.284  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.196  -1.000   1.178  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.875   0.379  -1.335  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.750   1.119  -2.351  1.00  0.00           O  
HETATM   25  C18 UNL     1       1.473  -0.394   0.006  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.820  -0.482  -0.322  1.00  0.00           C  
HETATM   27  H1  UNL     1       3.389   3.401   2.787  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.606  -0.734   2.390  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.422  -0.653   2.652  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.859   0.697  -1.341  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.494  -1.039  -1.432  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.558  -0.784  -3.620  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.115  -0.105  -1.508  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.473   1.570  -1.689  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.814   2.042   0.659  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.315   1.389  -0.043  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.249  -0.519   1.177  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.325   0.513   2.281  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.785  -1.154   2.217  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.594  -2.005   0.879  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.195  -0.282   1.030  1.00  0.00           H  
CONECT    1    2    2    2   27
CONECT    2    3
CONECT    3    4   28   29
CONECT    4    5   26
CONECT    5    6    6    7
CONECT    7    8   30   31
CONECT    8    9
CONECT    9   10   10   26
CONECT   10   11   32
CONECT   11   12   13   13
CONECT   13   14   25
CONECT   14   15   23
CONECT   15   16   16   17
CONECT   17   18   18   22
CONECT   18   19   23
CONECT   19   20   33   34
CONECT   20   21   35   36
CONECT   21   22   37   38
CONECT   22   39   40
CONECT   23   24   24
CONECT   25   26   26   41
END

HMDB0034854
     RDKit          3D
Flumioxazin
 41 44  0  0  0  0  0  0  0  0999 V2000
    3.4335    2.3416    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    1.1626    2.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -0.2817    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.4340    0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   -0.5354    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965   -0.7618    1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.3894   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -0.7173   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -0.6245   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.6720   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -0.5855   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.6355   -3.2543 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893   -0.4446   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -0.3703   -0.6315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -1.0029    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -1.7706    1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -0.6289    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1961    0.1745   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5364    0.7044   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549    1.0868    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2659    0.0190    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9998    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746    0.3787   -1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    1.1190   -2.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -0.3936    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.4821   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.4005    2.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6056   -0.7337    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.6534    2.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8593    0.6971   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4944   -1.0390   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578   -0.7845   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.1054   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727    1.5699   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8138    2.0421    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3147    1.3893   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2492   -0.5195    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245    0.5127    2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850   -1.1540    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -2.0051    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952   -0.2820    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 18 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  2  0
 26  4  1  0
 26  9  1  0
 23 14  1  0
 22 17  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  7 30  1  0
  7 31  1  0
 10 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propyn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione	ChEBI
7-Fluoro-6-(3,4,5,6-tetrahydrophthalimido)-4-(2-propynyl)-1,4-benzoxazin-3(2H)-one	ChEBI
Flumioxazine	ChEBI
N-(7-Fluoro-3,4-dihydro-3-oxo-4-prop-2-ynyl-2H-1,4-benzoxazin-6-yl)cyclohex-1-ene-1,2-dicarboxamide	ChEBI
S 53482	ChEBI
S-53482	ChEBI
Sumisoya	ChEBI
V 53482	ChEBI
7-Fluoro-6-((3,4,5,6-tetrahydro)phthalimido)-4-(2-propynyl)-1,4-benzoxazin-3(2 H)-one	MeSH
2-[7-fluoro-3,4-dihydro-3-oxo-4-(2-Propynyl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione, 9ci	HMDB
EINECS annex I index 613-166-00-X	HMDB

Chemical Formula

C₁₉H₁₅FN₂O₄

Average Molecular Weight

354.3318

Monoisotopic Molecular Weight

354.101585183

IUPAC Name

2-[7-fluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione

Traditional Name

flumioxazin

CAS Registry Number

103361-09-7

SMILES

FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2

InChI Identifier

InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2

InChI Key

FOUWCSDKDDHKQP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Benzoxazinones

Direct Parent

Benzoxazinones

Alternative Parents

Substituents

Benzoxazinone
Isoindolone
Benzomorpholine
Isoindole or derivatives
Isoindole
Maleimide
Alkyl aryl ether
Benzenoid
Oxazinane
Carboxylic acid imide, n-substituted
Aryl fluoride
Aryl halide
Carboxylic acid imide
Dicarboximide
Tertiary carboxylic acid amide
Pyrroline
Carboxamide group
Lactam
Acetylide
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzoxazine (CHEBI:8939 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0034854)
Extracellular (HMDB: HMDB0034854)

Source

Exogenous

Exogenous (HMDB: HMDB0034854)

Food

Food (HMDB: HMDB0034854)

Synthetic

Synthetic (HMDB: HMDB0034854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034854)

Environmental role

Environmental contaminant (HMDB: HMDB0034854)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	201 - 204 °C	Not Available
Boiling Point	644.43 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.79 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	2.550	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.48	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	1.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.82 m³·mol⁻¹	ChemAxon
Polarizability	35.26 Å³	ChemAxon
Number of Rings	4	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]+	182.632	30932474
DeepCCS	[M-H]-	180.274	30932474
DeepCCS	[M-2H]-	214.376	30932474
DeepCCS	[M+Na]+	189.603	30932474
AllCCS	[M+H]+	179.4	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.0	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	179.4	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flumioxazin	FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2	4374.2	Standard polar	33892256
Flumioxazin	FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2	3055.8	Standard non polar	33892256
Flumioxazin	FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2	2930.2	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 - Flumioxazin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2229000000-32c923cc633219172e19	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumioxazin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flumioxazin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin LC-ESI-QFT , positive-QTOF	splash10-0a4i-0009000000-26962ff1f0644b52b12b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin LC-ESI-QFT , positive-QTOF	splash10-0a4i-0139000000-93276620179efce4b5e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin LC-ESI-QFT , positive-QTOF	splash10-002b-0492000000-49b95b5bc48666c9c228	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin LC-ESI-QFT , positive-QTOF	splash10-054k-1790000000-717403caa055caeacff6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin LC-ESI-QFT , positive-QTOF	splash10-056s-2950000000-02b76ac5ce474ced3c25	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin LC-ESI-QFT , positive-QTOF	splash10-004j-2920000000-68313614e41e1a80d621	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 75V, Positive-QTOF	splash10-056s-2950000000-0fea113b9a51b882b9f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 45V, Positive-QTOF	splash10-002b-0493000000-7857f40b5ab219cbe59c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 30V, Positive-QTOF	splash10-0a4i-0029000000-9e51cb66088cbb284ef2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 60V, Positive-QTOF	splash10-054k-1790000000-347bf9226aaccd9e8ef4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 15V, Positive-QTOF	splash10-0a4i-0009000000-73230d0372d846edb610	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 10V, Positive-QTOF	splash10-0a4i-0009000000-8cb9abb7e0166e49492d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 20V, Positive-QTOF	splash10-0a4i-0019000000-c2694aa73d4fea59fe8c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 50V, Positive-QTOF	splash10-052b-0970000000-82617b5b2416cb07c2af	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 30V, Positive-QTOF	splash10-0571-0389000000-68f3b4114e09544e4177	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flumioxazin 30V, Positive-QTOF	splash10-0571-0389000000-81b9a8afc74ebf0f2a5a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 10V, Positive-QTOF	splash10-0a4i-0009000000-41dafd7e5a62dfd4c4a6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 20V, Positive-QTOF	splash10-0a4i-0009000000-c77a6a61460302faadec	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 40V, Positive-QTOF	splash10-0zi3-9052000000-8c9da79be6f8c4266e63	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 10V, Negative-QTOF	splash10-0udi-0009000000-b5d8e7788e2b600ac517	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 20V, Negative-QTOF	splash10-0udi-2209000000-c8f318a2ae67ec9aceb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 40V, Negative-QTOF	splash10-0f6x-9000000000-28e167ab494cbd513382	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 10V, Negative-QTOF	splash10-0udi-0009000000-fe9f13447119f2379d38	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 20V, Negative-QTOF	splash10-0udi-0009000000-fe3f7691feea3509d556	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flumioxazin 40V, Negative-QTOF	splash10-0a4u-4269000000-a4dae5a303f9418130f2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB013420

KNApSAcK ID

Not Available

Chemspider ID

83443

KEGG Compound ID

C11035

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92425

PDB ID

Not Available

ChEBI ID

8939

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1666731

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 Flumioxazin (HMDB0034854)

MOL for HMDB0034854 (Flumioxazin)

3D MOL for HMDB0034854 (Flumioxazin)

3D SDF for HMDB0034854 (Flumioxazin)

3D-SDF for HMDB0034854 (Flumioxazin)

PDB for HMDB0034854 (Flumioxazin)

3D PDB for HMDB0034854 (Flumioxazin)

SMILES for HMDB0034854 (Flumioxazin)

INCHI for HMDB0034854 (Flumioxazin)

Structure for HMDB0034854 (Flumioxazin)

3D Structure for HMDB0034854 (Flumioxazin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra