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Showing metabocard for Butylate (HMDB0249477)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:59:23 UTC
Update Date2021-09-26 23:00:24 UTC
HMDB IDHMDB0249477
Secondary Accession NumbersNone
Metabolite Identification
Common NameButylate
DescriptionButylate, also known as sutan or butylic acid, belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. Butylate is possibly neutral. Butylate is a potentially toxic compound. Slight eye irritation can be caused by butylate, potentially leading to permanent eye damage . Butylate is a thiocarbamate, a class of chemicals known for their tendency to irritate the skin and the mucous membranes of the respiratory tract. Skin irritation was observed in rabbits topically exposed to 2000 mg of technical butylate (85.71% pure) for 24 hours. Butylate is only slightly soluble in water (46 micrograms/ml). Butylate is one of the pesticide compounds considered by the US EPA to have the greatest potential for leaching into groundwater (9). It may cause symptoms of scratchy throat, sneezing, and coughing when large amounts of dusts or spray are inhaled (4,7). The major routes of exposure to butylate are through the skin and by inhalation. It degrades fairly rapidly with a soil half life of 3 to 10 weeks in moist soils under aerobic conditions. This compound has been identified in human blood as reported by (PMID: 31557052 ). Butylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Butylate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249477 (Butylate)


  Mrv0541 02241205482D          

 14 13  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249477 (Butylate)

HMDB0249477
     RDKit          3D
Butylate
 37 36  0  0  0  0  0  0  0  0999 V2000
    2.3309   -3.2925    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -2.9981   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.4575   -1.5932 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.0491   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    1.0643   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.3661    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -0.5715    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6967    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -1.0256   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.9879    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.7223    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    2.7911   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    2.6961   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    4.1729    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.1457    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -3.5951    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -2.3925    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -3.1770   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -3.8174   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.2192    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.5734    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    0.1237    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.0942   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.7877   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.4563   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -2.0482    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.9615    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -2.8320    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.6661    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    2.0017    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    2.8619   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    2.0110   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    3.7324   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    2.4304    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    4.3371    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    4.1791    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    4.9246   -0.2303 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
M  END
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3D SDF for HMDB0249477 (Butylate)


  Mrv0541 02241205482D          

 14 13  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249477

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC(=O)N(CC(C)C)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

> <INCHI_KEY>
BMTAFVWTTFSTOG-UHFFFAOYSA-N

> <FORMULA>
C11H23NOS

> <MOLECULAR_WEIGHT>
217.371

> <EXACT_MASS>
217.150035053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.20541075123781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(2-methylpropyl)(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.532620788666666

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
64.4648

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sutan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0249477 (Butylate)

HMDB0249477
     RDKit          3D
Butylate
 37 36  0  0  0  0  0  0  0  0999 V2000
    2.3309   -3.2925    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -2.9981   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.4575   -1.5932 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6328    0.0491   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    1.0643   -1.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    0.3661    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135   -0.5715    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.6967    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -1.0256   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1602   -1.9879    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.7223    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    2.7911   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446    2.6961   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    4.1729    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -4.1457    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -3.5951    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -2.3925    1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -3.1770   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -3.8174   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -0.2192    1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.5734    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623    0.1237    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.0942   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.7877   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.4563   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -2.0482    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758   -1.9615    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6357   -2.8320    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.6661    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976    2.0017    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    2.8619   -1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    2.0110   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    3.7324   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    2.4304    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    4.3371    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3285    4.1791    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    4.9246   -0.2303 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
M  END
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PDB for HMDB0249477 (Butylate)

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       4.620   0.000   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.620   2.667   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.930   1.334   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.700   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.700   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.010   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.010  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0249477 (Butylate)

COMPND    HMDB0249477
HETATM    1  C1  UNL     1       2.331  -3.293   0.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.560  -2.998  -0.902  1.00  0.00           C  
HETATM    3  S1  UNL     1       2.005  -1.458  -1.593  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.633   0.049  -0.867  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.337   1.064  -1.306  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.709   0.366   0.122  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.213  -0.571   0.626  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.561  -0.697   0.023  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.551  -1.026  -1.447  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.160  -1.988   0.683  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.825   1.722   0.677  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.131   2.791  -0.064  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.345   2.696  -0.222  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.406   4.173   0.567  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.902  -4.146   0.934  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.376  -3.595   0.110  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.433  -2.393   1.005  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.491  -3.177  -0.833  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.920  -3.817  -1.629  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.415  -0.219   1.718  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.196  -1.573   0.785  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.262   0.124   0.268  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.397  -2.094  -1.680  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.547  -0.788  -1.917  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.743  -0.456  -1.946  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.219  -2.048   0.386  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.976  -1.961   1.756  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.636  -2.832   0.201  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.351   1.666   1.703  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.898   2.002   0.764  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.558   2.862  -1.101  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.665   2.011  -1.033  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.706   3.732  -0.508  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.895   2.430   0.691  1.00  0.00           H  
HETATM   35  H21 UNL     1      -0.433   4.337   1.300  1.00  0.00           H  
HETATM   36  H22 UNL     1       1.329   4.179   1.144  1.00  0.00           H  
HETATM   37  H23 UNL     1       0.332   4.925  -0.230  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11
CONECT    7    8   20   21
CONECT    8    9   10   22
CONECT    9   23   24   25
CONECT   10   26   27   28
CONECT   11   12   29   30
CONECT   12   13   14   31
CONECT   13   32   33   34
CONECT   14   35   36   37
END
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SMILES for HMDB0249477 (Butylate)

CCSC(=O)N(CC(C)C)CC(C)C
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INCHI for HMDB0249477 (Butylate)

InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SutanKegg
S-Ethyl N,N-diisobutylthiocarbamateKegg
S-Ethyl N,N-diisobutylthiocarbamic acidGenerator
Butylic acidGenerator
Chemical FormulaC11H23NOS
Average Molecular Weight217.371
Monoisotopic Molecular Weight217.150035053
IUPAC NameN,N-bis(2-methylpropyl)(ethylsulfanyl)formamide
Traditional Namesutan
CAS Registry NumberNot Available
SMILES
CCSC(=O)N(CC(C)C)CC(C)C
InChI Identifier
InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3
InChI KeyBMTAFVWTTFSTOG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThiocarbamic acid derivatives
Direct ParentThiocarbamic acid derivatives
Alternative Parents
Substituents
  • Thiocarbamic acid derivative
  • Carbonic acid derivative
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.34ALOGPS
logP3.53ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity64.46 m³·mol⁻¹ChemAxon
Polarizability26.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+158.5530932474
DeepCCS[M-H]-155.94530932474
DeepCCS[M-2H]-191.52730932474
DeepCCS[M+Na]+167.13530932474
AllCCS[M+H]+150.032859911
AllCCS[M+H-H2O]+146.832859911
AllCCS[M+NH4]+153.132859911
AllCCS[M+Na]+154.032859911
AllCCS[M-H]-152.432859911
AllCCS[M+Na-2H]-154.132859911
AllCCS[M+HCOO]-155.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ButylateCCSC(=O)N(CC(C)C)CC(C)C1996.6Standard polar33892256
ButylateCCSC(=O)N(CC(C)C)CC(C)C1464.2Standard non polar33892256
ButylateCCSC(=O)N(CC(C)C)CC(C)C1460.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Butylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9400000000-d1d1f8a6c8bfa173c16a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9400000000-172256c4a902401784552014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 10V, Positive-QTOFsplash10-066r-9480000000-2ac96ac9b16bf38388962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 20V, Positive-QTOFsplash10-0a4i-9410000000-23fd72c1bbe4a577f1402016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 40V, Positive-QTOFsplash10-0a4i-9000000000-76a51ccaa93b3863b2cb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 10V, Negative-QTOFsplash10-0gbi-4970000000-503dcc3ffb6894937bf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 20V, Negative-QTOFsplash10-0h00-6910000000-2356c5cedd154cbf50a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 40V, Negative-QTOFsplash10-0002-9400000000-6015564e4a5bb9efc6682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 10V, Positive-QTOFsplash10-07vi-1940000000-c7d6318d68b460f4ee682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 20V, Positive-QTOFsplash10-0r0r-4910000000-eedd0a5a6e716cdf099e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 40V, Positive-QTOFsplash10-03di-9200000000-faa172c764f5a456d3302021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 10V, Negative-QTOFsplash10-004i-0920000000-32b018094f595c34e8602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 20V, Negative-QTOFsplash10-056r-4910000000-7f07f9ae7887740ca4412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butylate 40V, Negative-QTOFsplash10-00di-9200000000-8ad0c6f929f8756649c12021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14323
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]