Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:57:49 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0249451

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Butachlor

Description

Butachlor belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review a significant number of articles have been published on Butachlor. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butachlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butachlor 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

HMDB0249451
     RDKit          3D
BUTACHLOR
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.3152   -0.0712   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    0.1348    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.7150    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.2734    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.1490    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.7896    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.4603    0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.8703    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -1.4250    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.6599    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -1.3088    3.6723 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.1375   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.4891   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    2.4915    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    2.6850    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.9754   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.1259   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.2273   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.7419   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -2.1985   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.7629   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.1354   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.8471   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -0.9889   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.8059    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.8560    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    0.8950    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.6698    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.4023   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -1.2400    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -1.7457    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.0455   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.2248    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    0.4241    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.2296    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    3.4823   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.6628    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    1.9397    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.7338    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    3.0356   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.5069   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.8698   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.4973   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -2.6681   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -3.5892   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -3.1442   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.9398   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END


  Mrv0541 02241205032D          

 21 21  0  0  0  0            999 V2000
   -3.3809   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -2.1730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249451

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3

> <INCHI_KEY>
HKPHPIREJKHECO-UHFFFAOYSA-N

> <FORMULA>
C17H26ClNO2

> <MOLECULAR_WEIGHT>
311.847

> <EXACT_MASS>
311.165206788

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.87569881721923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.915370619333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.603291553577332

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228925228801091

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
87.80109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
machette

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249451
     RDKit          3D
BUTACHLOR
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.3152   -0.0712   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    0.1348    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.7150    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.2734    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.1490    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.7896    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.4603    0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.8703    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -1.4250    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.6599    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -1.3088    3.6723 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.1375   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.4891   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    2.4915    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    2.6850    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.9754   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.1259   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.2273   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.7419   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -2.1985   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.7629   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.1354   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.8471   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -0.9889   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.8059    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.8560    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    0.8950    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.6698    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.4023   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -1.2400    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -1.7457    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.0455   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.2248    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    0.4241    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.2296    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    3.4823   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.6628    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    1.9397    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.7338    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    3.0356   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.5069   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.8698   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.4973   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -2.6681   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -3.5892   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -3.1442   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.9398   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.311  -4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.541  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.231  -6.724   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.691  -6.724   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.921  -8.057   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.619  -8.057   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.389  -6.724   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.929  -6.724   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.619  -5.390   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.389  -4.056   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       1.389  -9.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.929  -9.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.699  -8.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.239  -8.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.699 -10.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.929 -12.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.389 -12.058   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.619 -10.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.921 -10.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.691  -9.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    7   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0249451
HETATM    1  C1  UNL     1       5.315  -0.071  -0.597  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.143   0.135   0.880  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.747   0.715   1.150  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.722  -0.273   0.638  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.432   0.149   0.830  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.553  -0.790   0.344  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.849  -0.460   0.486  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.435  -0.870   1.742  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.724  -1.425   2.622  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.859  -0.660   2.038  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -3.259  -1.309   3.672  1.00  0.00          CL  
HETATM   12  C8  UNL     1      -1.652   0.137  -0.496  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.729   1.489  -0.662  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.940   2.492   0.089  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.515   2.685   1.465  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.622   1.975  -1.658  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.376   1.126  -2.423  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.255  -0.227  -2.213  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.413  -0.742  -1.272  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.268  -2.198  -1.128  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.078  -2.763  -1.879  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.424  -0.135  -0.792  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.970   0.847  -1.108  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.821  -0.989  -0.949  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.923   0.806   1.277  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.243  -0.856   1.378  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.669   0.895   2.231  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.620   1.670   0.600  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.933  -0.402  -0.458  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.949  -1.240   1.156  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.775  -1.746   0.903  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.811  -1.046  -0.734  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.519  -1.225   1.354  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.084   0.424   2.006  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.124   2.230   0.191  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.957   3.482  -0.470  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.639   2.663   1.370  1.00  0.00           H  
HETATM   38  H17 UNL     1      -1.229   1.940   2.199  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.313   3.734   1.825  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.683   3.036  -1.786  1.00  0.00           H  
HETATM   41  H20 UNL     1      -4.060   1.507  -3.185  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.876  -0.870  -2.848  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.250  -2.497  -0.069  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.186  -2.668  -1.592  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.396  -3.589  -2.539  1.00  0.00           H  
HETATM   46  H25 UNL     1      -0.356  -3.144  -1.109  1.00  0.00           H  
HETATM   47  H26 UNL     1      -0.652  -1.940  -2.479  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6
CONECT    6    7   31   32
CONECT    7    8   12
CONECT    8    9    9   10
CONECT   10   11   33   34
CONECT   12   13   13   19
CONECT   13   14   16
CONECT   14   15   35   36
CONECT   15   37   38   39
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   21   43   44
CONECT   21   45   46   47
END

HMDB0249451
     RDKit          3D
BUTACHLOR
 47 47  0  0  0  0  0  0  0  0999 V2000
    5.3152   -0.0712   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    0.1348    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.7150    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.2734    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.1490    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.7896    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490   -0.4603    0.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -0.8703    1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -1.4250    2.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8595   -0.6599    2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -1.3088    3.6723 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    0.1375   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.4891   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    2.4915    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153    2.6850    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.9754   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.1259   -2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -0.2273   -2.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.7419   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -2.1985   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778   -2.7629   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.1354   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.8471   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -0.9889   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    0.8059    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -0.8560    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    0.8950    2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    1.6698    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.4023   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -1.2400    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -1.7457    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.0455   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191   -1.2248    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842    0.4241    2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    2.2296    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    3.4823   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    2.6628    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    1.9397    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133    3.7338    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    3.0356   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598    1.5069   -3.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.8698   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.4973   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863   -2.6681   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -3.5892   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -3.1442   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6520   -1.9398   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',6'-Diethyl-N-butoxymethyl-2-chloroacetanilide	ChEBI
2',6'-Diethyl-N-butoxymethyl-alpha-chloroacetanilide	ChEBI
2-Chloro-2',6'-diethyl-N-(butoxymethyl)acetanilide	ChEBI
N-(Butoxymethyl)-2-chloro-2',6'-diethylacetanilide	ChEBI
N-Butoxymethyl-alpha-chloro-2',6'-diethylacetanilide	ChEBI
2',6'-Diethyl-N-butoxymethyl-a-chloroacetanilide	Generator
2',6'-Diethyl-N-butoxymethyl-α-chloroacetanilide	Generator
N-Butoxymethyl-a-chloro-2',6'-diethylacetanilide	Generator
N-Butoxymethyl-α-chloro-2',6'-diethylacetanilide	Generator
Machete	MeSH

Chemical Formula

C₁₇H₂₆ClNO₂

Average Molecular Weight

311.847

Monoisotopic Molecular Weight

311.165206788

IUPAC Name

N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide

Traditional Name

machette

CAS Registry Number

Not Available

SMILES

CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC

InChI Identifier

InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3

InChI Key

HKPHPIREJKHECO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Tertiary carboxylic acid amide
Chloroacetamide
Carboxamide group
Carboxylic acid derivative
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

anilide (CHEBI:3230 )
Anilide herbicides (C10931 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0249451)

Process

Not Available

Role

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	4.2	ALOGPS
logP	4.92	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.6	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.8 m³·mol⁻¹	ChemAxon
Polarizability	34.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	174.349	30932474
DeepCCS	[M-H]-	171.991	30932474
DeepCCS	[M-2H]-	204.876	30932474
DeepCCS	[M+Na]+	180.442	30932474
AllCCS	[M+H]+	175.0	32859911
AllCCS	[M+H-H2O]+	172.0	32859911
AllCCS	[M+NH4]+	177.8	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	176.7	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BUTACHLOR	CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC	3161.6	Standard polar	33892256
BUTACHLOR	CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC	2132.2	Standard non polar	33892256
BUTACHLOR	CCCCOCN(C(=O)CCl)C1=C(CC)C=CC=C1CC	2144.0	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 - Butachlor GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-6490000000-def411cb42e6b815375e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butachlor GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-6920000000-40f0ed5d4785dab2b0c3	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butachlor 60V, Positive-QTOF	splash10-0a4i-9600000000-b9b65db505e3c9f86f26	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butachlor 45V, Positive-QTOF	splash10-0a4i-9400000000-dabc9f6c707148a3d27d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butachlor 15V, Positive-QTOF	splash10-000i-4090000000-68603be0c7024c7bddfa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butachlor 30V, Positive-QTOF	splash10-0a4r-9240000000-94097fcaa538458feb79	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butachlor 90V, Positive-QTOF	splash10-0a5a-7900000000-e313e04f341d97ef8c85	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butachlor 75V, Positive-QTOF	splash10-0a4j-9600000000-967f9c42b1b2fa44a92c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Butachlor 60V, Positive-QTOF	splash10-0a4i-9600000000-53ec78318e7c9b9981b8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 10V, Positive-QTOF	splash10-03di-5189000000-23bfb58c2f30d4174236	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 20V, Positive-QTOF	splash10-06vr-5971000000-3ae9d00b53f048370df4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 40V, Positive-QTOF	splash10-0a5a-9800000000-f018159acc09d94f2fd6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 10V, Negative-QTOF	splash10-03di-4049000000-15e46768f116f8578999	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 20V, Negative-QTOF	splash10-00di-4891000000-3a8af632d777c5e08699	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 40V, Negative-QTOF	splash10-00dj-5940000000-11eabdbd0a09f1c75b76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 10V, Positive-QTOF	splash10-01p9-0290000000-39d8668a9094eb09df83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 20V, Positive-QTOF	splash10-08gr-0950000000-61957bab6f4c445d280e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 40V, Positive-QTOF	splash10-0bt9-2900000000-9d0ad0791ed4f5eb574d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 10V, Negative-QTOF	splash10-03di-0029000000-7aa96f89cfc5656d0e44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 20V, Negative-QTOF	splash10-022i-3592000000-ddefedceeb8b2c691136	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butachlor 40V, Negative-QTOF	splash10-006t-0930000000-93f0a9aabe8357d9f47f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

29376

KEGG Compound ID

C10931

BioCyc ID

CPD-18941

BiGG ID

Not Available

Wikipedia Link

Butachlor

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3230

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 Butachlor (HMDB0249451)

MOL for HMDB0249451 (Butachlor)

3D MOL for HMDB0249451 (Butachlor)

3D SDF for HMDB0249451 (Butachlor)

3D-SDF for HMDB0249451 (Butachlor)

PDB for HMDB0249451 (Butachlor)

3D PDB for HMDB0249451 (Butachlor)

SMILES for HMDB0249451 (Butachlor)

INCHI for HMDB0249451 (Butachlor)

Structure for HMDB0249451 (Butachlor)

3D Structure for HMDB0249451 (Butachlor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra