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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:57:45 UTC

Update Date

2021-09-26 23:06:44 UTC

HMDB ID

HMDB0253481

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indoxacarb

Description

144171-61-9 belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids. Based on a literature review very few articles have been published on 144171-61-9. This compound has been identified in human blood as reported by (PMID: 31557052 ). Indoxacarb is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Indoxacarb is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572004221604062D          

 36 39  0  0  0  0            999 V2000
    0.1388    2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -4.6638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -4.1341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -3.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 23 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 17  2  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 20  2  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34  2  1  0  0  0  0
 34 20  1  0  0  0  0
 35 11  1  0  0  0  0
 35 21  1  0  0  0  0
 36 15  1  0  0  0  0
 36 22  1  0  0  0  0
M  END

HMDB0253481
     RDKit          3D
Indoxacarb
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.7202    3.7105   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.3448   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.8564   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    2.7413   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.5089   -0.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.2686   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.5445   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.0297   -0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.2870   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    1.2981   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    0.5306   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.1261    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.5554    1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    2.3176    1.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    2.8532    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.3927   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -0.9957   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -1.5433   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -2.8751   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0912   -3.6430   -0.5721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -3.6214   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -3.0494   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.7300   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.8768   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.0668   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.2336   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.2226   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.9329   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180   -1.5943    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -2.2772    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -1.6762    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   -2.6237    1.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476   -1.2687    2.9469 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.6045    0.9717 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.5615    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -0.8593    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    4.2574   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    3.7269   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    4.2660    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.9962   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.6088   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.7737    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    2.1794    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    3.9050    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    1.0702   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    0.6039   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460   -1.0045   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865   -4.6627    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -3.6157    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    0.2946   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -0.9363   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -2.0947    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.8515    1.7530 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 29 35  1  0
 35 36  2  0
 25  8  1  0
 36 26  1  0
 24 11  1  0
 23 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 40  1  0
  9 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 35 52  1  0
 36 53  1  0
M  END


  Mrv1572004221604062D          

 36 39  0  0  0  0            999 V2000
    0.1388    2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -1.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -2.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -4.6638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -4.1341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -3.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047   -3.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  2  0  0  0  0
 13  9  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 23 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 27 17  2  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  2  0  0  0  0
 32 20  2  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34  2  1  0  0  0  0
 34 20  1  0  0  0  0
 35 11  1  0  0  0  0
 35 21  1  0  0  0  0
 36 15  1  0  0  0  0
 36 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253481

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3

> <INCHI_KEY>
VBCVPMMZEGZULK-UHFFFAOYSA-N

> <FORMULA>
C22H17ClF3N3O7

> <MOLECULAR_WEIGHT>
527.84

> <EXACT_MASS>
527.0707121

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70199391032424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
5.389439211666667

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.434421712212473

> <JCHEM_POLAR_SURFACE_AREA>
106.97000000000001

> <JCHEM_REFRACTIVITY>
112.0135

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dpx-JW062

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253481
     RDKit          3D
Indoxacarb
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.7202    3.7105   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.3448   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.8564   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    2.7413   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.5089   -0.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.2686   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.5445   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.0297   -0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.2870   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    1.2981   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    0.5306   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.1261    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.5554    1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    2.3176    1.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    2.8532    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.3927   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -0.9957   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -1.5433   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -2.8751   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0912   -3.6430   -0.5721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -3.6214   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -3.0494   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.7300   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.8768   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.0668   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.2336   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.2226   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.9329   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180   -1.5943    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -2.2772    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -1.6762    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   -2.6237    1.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476   -1.2687    2.9469 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.6045    0.9717 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.5615    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -0.8593    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    4.2574   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    3.7269   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    4.2660    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.9962   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.6088   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.7737    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    2.1794    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    3.9050    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    1.0702   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    0.6039   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460   -1.0045   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865   -4.6627    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -3.6157    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    0.2946   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -0.9363   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -2.0947    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.8515    1.7530 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 29 35  1  0
 35 36  2  0
 25  8  1  0
 36 26  1  0
 24 11  1  0
 23 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 40  1  0
  9 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 35 52  1  0
 36 53  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       0.259   5.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.692   2.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.770  -2.023   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.788  -3.808   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.801  -3.167   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.819  -4.952   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.264  -2.343   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.325  -4.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.044   3.421   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.709   0.266   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.880  -7.241   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       8.899   1.410   0.000  0.00  0.00          Cl+0
HETATM   24  F   UNK     0      -5.404  -8.706   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -7.344  -7.717   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -4.415  -6.765   0.000  0.00  0.00           F+0
HETATM   27  N   UNK     0       1.810  -0.695   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.303  -0.374   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -2.234  -1.199   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       3.188   4.451   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.251  -2.984   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.679   1.410   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.579   3.897   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.216   0.586   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.858   2.235   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.355  -5.776   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2   34                                                            
CONECT    3    8   13                                                       
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8    3   16                                                       
CONECT    9   12   13                                                       
CONECT   10   12   21                                                       
CONECT   11   28   35                                                       
CONECT   12    9   10   16                                                  
CONECT   13    3    9   23                                                  
CONECT   14    4    5   29                                                  
CONECT   15    6    7   36                                                  
CONECT   16    8   12   17                                                  
CONECT   17   16   21   27                                                  
CONECT   18   21   30   33                                                  
CONECT   19   28   29   31                                                  
CONECT   20   29   32   34                                                  
CONECT   21   10   17   18   35                                             
CONECT   22   24   25   26   36                                             
CONECT   23   13                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   17   28                                                       
CONECT   28   11   19   27                                                  
CONECT   29   14   19   20                                                  
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33    1   18                                                       
CONECT   34    2   20                                                       
CONECT   35   11   21                                                       
CONECT   36   15   22                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0253481
HETATM    1  C1  UNL     1       3.720   3.710  -0.896  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.493   2.345  -0.624  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.151   1.856  -0.747  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.357   2.741  -1.088  1.00  0.00           O  
HETATM    5  N1  UNL     1       1.879   0.509  -0.488  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.755  -0.269  -0.511  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.003  -1.545  -0.190  1.00  0.00           O  
HETATM    8  N2  UNL     1      -0.581   0.030  -0.804  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.139   1.287  -1.172  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.499   1.298  -1.493  1.00  0.00           O  
HETATM   11  C5  UNL     1      -3.286   0.531  -0.675  1.00  0.00           C  
HETATM   12  C6  UNL     1      -3.386   1.126   0.677  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.061   0.555   1.592  1.00  0.00           O  
HETATM   14  O6  UNL     1      -2.777   2.318   1.055  1.00  0.00           O  
HETATM   15  C7  UNL     1      -2.901   2.853   2.369  1.00  0.00           C  
HETATM   16  C8  UNL     1      -4.668   0.393  -1.247  1.00  0.00           C  
HETATM   17  C9  UNL     1      -5.089  -0.996  -0.918  1.00  0.00           C  
HETATM   18  C10 UNL     1      -6.352  -1.543  -0.929  1.00  0.00           C  
HETATM   19  C11 UNL     1      -6.496  -2.875  -0.579  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -8.091  -3.643  -0.572  1.00  0.00          CL  
HETATM   21  C12 UNL     1      -5.408  -3.621  -0.231  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.139  -3.049  -0.226  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.957  -1.730  -0.568  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.782  -0.877  -0.656  1.00  0.00           C  
HETATM   25  N3  UNL     1      -1.523  -1.067  -0.728  1.00  0.00           N  
HETATM   26  C16 UNL     1       3.108  -0.234  -0.104  1.00  0.00           C  
HETATM   27  C17 UNL     1       4.157  -0.223  -0.971  1.00  0.00           C  
HETATM   28  C18 UNL     1       5.295  -0.933  -0.569  1.00  0.00           C  
HETATM   29  C19 UNL     1       5.318  -1.594   0.642  1.00  0.00           C  
HETATM   30  O7  UNL     1       6.479  -2.277   0.975  1.00  0.00           O  
HETATM   31  C20 UNL     1       7.544  -1.676   1.686  1.00  0.00           C  
HETATM   32  F1  UNL     1       8.535  -2.624   1.850  1.00  0.00           F  
HETATM   33  F2  UNL     1       7.148  -1.269   2.947  1.00  0.00           F  
HETATM   34  F3  UNL     1       8.046  -0.604   0.972  1.00  0.00           F  
HETATM   35  C21 UNL     1       4.217  -1.561   1.470  1.00  0.00           C  
HETATM   36  C22 UNL     1       3.067  -0.859   1.092  1.00  0.00           C  
HETATM   37  H1  UNL     1       2.857   4.257  -1.283  1.00  0.00           H  
HETATM   38  H2  UNL     1       4.564   3.727  -1.643  1.00  0.00           H  
HETATM   39  H3  UNL     1       4.073   4.266   0.014  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.944   1.996  -0.335  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.650   1.609  -2.127  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.912   2.774   2.888  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.588   2.179   2.926  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.219   3.905   2.362  1.00  0.00           H  
HETATM   45  H9  UNL     1      -5.401   1.070  -0.731  1.00  0.00           H  
HETATM   46  H10 UNL     1      -4.712   0.604  -2.321  1.00  0.00           H  
HETATM   47  H11 UNL     1      -7.246  -1.004  -1.193  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.486  -4.663   0.047  1.00  0.00           H  
HETATM   49  H13 UNL     1      -3.255  -3.616   0.045  1.00  0.00           H  
HETATM   50  H14 UNL     1       4.128   0.295  -1.910  1.00  0.00           H  
HETATM   51  H15 UNL     1       6.134  -0.936  -1.240  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.287  -2.095   2.406  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.231  -0.852   1.753  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   26
CONECT    6    7    7    8
CONECT    8    9   25
CONECT    9   10   40   41
CONECT   10   11
CONECT   11   12   16   24
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   42   43   44
CONECT   16   17   45   46
CONECT   17   18   18   23
CONECT   18   19   47
CONECT   19   20   21   21
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   27   36
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30   35
CONECT   30   31
CONECT   31   32   33   34
CONECT   35   36   36   52
CONECT   36   53
END

HMDB0253481
     RDKit          3D
Indoxacarb
 53 56  0  0  0  0  0  0  0  0999 V2000
    3.7202    3.7105   -0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.3448   -0.6237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.8564   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    2.7413   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792    0.5089   -0.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7553   -0.2686   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -1.5445   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.0297   -0.8044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.2870   -1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985    1.2981   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    0.5306   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.1261    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.5554    1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    2.3176    1.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014    2.8532    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675    0.3927   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0889   -0.9957   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522   -1.5433   -0.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -2.8751   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0912   -3.6430   -0.5721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -3.6214   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -3.0494   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -1.7300   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.8768   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.0668   -0.7275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.2336   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568   -0.2226   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.9329   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180   -1.5943    0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -2.2772    0.9754 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -1.6762    1.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352   -2.6237    1.8502 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476   -1.2687    2.9469 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460   -0.6045    0.9717 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -1.5615    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674   -0.8593    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    4.2574   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    3.7269   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    4.2660    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.9962   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    1.6088   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    2.7737    2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5881    2.1794    2.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    3.9050    2.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007    1.0702   -0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    0.6039   -2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460   -1.0045   -1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4865   -4.6627    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -3.6157    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    0.2946   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -0.9363   -1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -2.0947    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.8515    1.7530 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 29 35  1  0
 35 36  2  0
 25  8  1  0
 36 26  1  0
 24 11  1  0
 23 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  9 40  1  0
  9 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 27 50  1  0
 28 51  1  0
 35 52  1  0
 36 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4ah,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylic acid	Generator

Chemical Formula

C₂₂H₁₇ClF₃N₃O₇

Average Molecular Weight

527.84

Monoisotopic Molecular Weight

527.0707121

IUPAC Name

methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate

Traditional Name

dpx-JW062

CAS Registry Number

Not Available

SMILES

COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1

InChI Identifier

InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3

InChI Key

VBCVPMMZEGZULK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
N-phenylurea
Indane
Phenoxy compound
Phenol ether
Aryl chloride
Aryl halide
Semicarbazone
Semicarbazide
Carbamic acid ester
Methyl ester
Trihalomethane
Carboxylic acid ester
Carbonic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organofluoride
Organochloride
Organohalogen compound
Alkyl fluoride
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Alkyl halide
Halomethane
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	3.63	ALOGPS
logP	5.39	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.01 m³·mol⁻¹	ChemAxon
Polarizability	46.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.166	30932474
DeepCCS	[M-H]-	196.771	30932474
DeepCCS	[M-2H]-	229.653	30932474
DeepCCS	[M+Na]+	205.079	30932474
AllCCS	[M+H]+	210.1	32859911
AllCCS	[M+H-H2O]+	208.5	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.1	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	193.9	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.0036 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2746.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	300.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	204.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	679.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	812.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	163.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1241.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	538.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1697.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	404.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	455.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	303.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	60.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indoxacarb	COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1	4465.1	Standard polar	33892256
Indoxacarb	COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1	3076.2	Standard non polar	33892256
Indoxacarb	COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1	2998.6	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 10V, Positive-QTOF	splash10-004i-0000090000-4f97f366921e4e449d66	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 20V, Positive-QTOF	splash10-004i-0010490000-64ebc67677a69262a6ca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 40V, Positive-QTOF	splash10-0hh0-2071900000-c8c4c27acbaca5b8f710	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 10V, Negative-QTOF	splash10-004i-0000290000-18efe8af03ec017c9a01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 20V, Negative-QTOF	splash10-05dj-0094750000-0363aac7f48a31b40794	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 40V, Negative-QTOF	splash10-00sr-1190300000-9d44e9261a77b7f15427	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 10V, Positive-QTOF	splash10-004i-0080790000-4ea50bd5da83dbd892c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 20V, Positive-QTOF	splash10-03l9-0090800000-ce9df227ffc54062c451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 40V, Positive-QTOF	splash10-0wvi-0490010000-f2a2fef0fbc30a5cb1e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 10V, Negative-QTOF	splash10-004i-0000490000-470084a6910f597a1e31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 20V, Negative-QTOF	splash10-00lr-1090400000-81b045f1c761facd49a7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indoxacarb 40V, Negative-QTOF	splash10-001i-9333100000-2e4ae192bc778eedfadc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8112367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9936739

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Indoxacarb (HMDB0253481)

MOL for HMDB0253481 (Indoxacarb)

3D MOL for HMDB0253481 (Indoxacarb)

3D SDF for HMDB0253481 (Indoxacarb)

3D-SDF for HMDB0253481 (Indoxacarb)

PDB for HMDB0253481 (Indoxacarb)

3D PDB for HMDB0253481 (Indoxacarb)

SMILES for HMDB0253481 (Indoxacarb)

INCHI for HMDB0253481 (Indoxacarb)

Structure for HMDB0253481 (Indoxacarb)

3D Structure for HMDB0253481 (Indoxacarb)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra