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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:47:14 UTC

Update Date

2021-09-26 23:03:25 UTC

HMDB ID

HMDB0251428

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dioctylamine

Description

dioctylamine belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. dioctylamine is a very strong basic compound (based on its pKa). A secondary amine in which the two alkyl substituents are specified as octyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dioctylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dioctylamine 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

HMDB0251428
     RDKit          3D
Dioctylamine
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.9141   -0.5092   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    0.1570   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -0.3386    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.2915    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.0299   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.6160    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    0.3152   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    0.9791   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.4181    0.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -0.9027    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.9060    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.0016    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735    0.2087    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    0.7924   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.9712   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -0.3491   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -1.2469   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042   -1.1074   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -1.1126   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972    0.2809   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.0746   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    1.2664   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -0.0156    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -1.4319    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.4081    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.0651    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -1.1200   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    0.4708   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    1.7278    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.3374    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.7191   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.7700   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.9058   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    2.0519   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    0.9163    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.3146    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.6064    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.5680   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.9676    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    1.0181    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -0.2778    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.8465    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.7918    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    1.7833   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.1833   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590    1.4750   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    1.6003    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506   -0.2016   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7375   -0.8236    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0259   -2.1462   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -1.5595   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -0.6352   -2.2823 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END

  Mrv0541 05041402232D          

 17 16  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.4454    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
    5.8776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251428

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCNCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3

> <INCHI_KEY>
LAWOZCWGWDVVSG-UHFFFAOYSA-N

> <FORMULA>
C16H35N

> <MOLECULAR_WEIGHT>
241.4558

> <EXACT_MASS>
241.276950125

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90509085234302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dioctylamine

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
6.011468877666665

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.749620618998822

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
79.24859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-octanamine, N-octyl-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251428
     RDKit          3D
Dioctylamine
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.9141   -0.5092   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    0.1570   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -0.3386    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.2915    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.0299   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.6160    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    0.3152   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    0.9791   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.4181    0.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -0.9027    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.9060    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.0016    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735    0.2087    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    0.7924   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.9712   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -0.3491   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -1.2469   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042   -1.1074   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -1.1126   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972    0.2809   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.0746   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    1.2664   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -0.0156    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -1.4319    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.4081    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.0651    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -1.1200   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    0.4708   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    1.7278    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.3374    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.7191   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.7700   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.9058   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    2.0519   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    0.9163    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.3146    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.6064    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.5680   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.9676    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    1.0181    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -0.2778    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.8465    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.7918    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    1.7833   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.1833   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590    1.4750   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    1.6003    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506   -0.2016   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7375   -0.8236    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0259   -2.1462   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -1.5595   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -0.6352   -2.2823 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   17                                                       
CONECT   17   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0251428
HETATM    1  C1  UNL     1       7.914  -0.509  -1.508  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.573   0.157  -1.161  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.153  -0.339   0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.846   0.291   0.571  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.748  -0.030  -0.422  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.495   0.616   0.094  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.380   0.315  -0.915  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.139   0.979  -0.319  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.149   0.418   0.939  1.00  0.00           N  
HETATM   10  C9  UNL     1      -0.632  -0.903   1.011  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.076  -0.906   0.456  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.832   0.002   1.354  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.273   0.209   1.086  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.626   0.792  -0.240  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.123   0.971  -0.339  1.00  0.00           C  
HETATM   16  C15 UNL     1      -6.835  -0.349  -0.211  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.366  -1.247  -1.339  1.00  0.00           C  
HETATM   18  H1  UNL     1       8.304  -1.107  -0.666  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.784  -1.113  -2.418  1.00  0.00           H  
HETATM   20  H3  UNL     1       8.697   0.281  -1.716  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.835  -0.075  -1.960  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.744   1.266  -1.186  1.00  0.00           H  
HETATM   23  H6  UNL     1       6.915  -0.016   0.945  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.089  -1.432   0.150  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.017   1.408   0.457  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.529   0.065   1.597  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.663  -1.120  -0.581  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.983   0.471  -1.387  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.685   1.728   0.067  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.208   0.337   1.107  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.625   0.719  -1.901  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.202  -0.770  -0.899  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.726   0.906  -0.988  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.436   2.052  -0.174  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.094   0.916   1.786  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.677  -1.315   2.055  1.00  0.00           H  
HETATM   37  H20 UNL     1       0.003  -1.606   0.457  1.00  0.00           H  
HETATM   38  H21 UNL     1      -2.064  -0.568  -0.590  1.00  0.00           H  
HETATM   39  H22 UNL     1      -2.434  -1.968   0.519  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.340   1.018   1.253  1.00  0.00           H  
HETATM   41  H24 UNL     1      -2.615  -0.278   2.413  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.768   0.846   1.881  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.778  -0.792   1.207  1.00  0.00           H  
HETATM   44  H27 UNL     1      -4.121   1.783  -0.319  1.00  0.00           H  
HETATM   45  H28 UNL     1      -4.280   0.183  -1.095  1.00  0.00           H  
HETATM   46  H29 UNL     1      -6.359   1.475  -1.297  1.00  0.00           H  
HETATM   47  H30 UNL     1      -6.478   1.600   0.526  1.00  0.00           H  
HETATM   48  H31 UNL     1      -7.951  -0.202  -0.359  1.00  0.00           H  
HETATM   49  H32 UNL     1      -6.738  -0.824   0.765  1.00  0.00           H  
HETATM   50  H33 UNL     1      -7.026  -2.146  -1.389  1.00  0.00           H  
HETATM   51  H34 UNL     1      -5.328  -1.559  -1.159  1.00  0.00           H  
HETATM   52  H35 UNL     1      -6.465  -0.635  -2.282  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   50   51   52
END

HMDB0251428
     RDKit          3D
Dioctylamine
 52 51  0  0  0  0  0  0  0  0999 V2000
    7.9141   -0.5092   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    0.1570   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -0.3386    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.2915    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -0.0299   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.6160    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798    0.3152   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    0.9791   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    0.4181    0.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -0.9027    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.9060    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8324    0.0016    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735    0.2087    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    0.7924   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.9712   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8349   -0.3491   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -1.2469   -1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042   -1.1074   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838   -1.1126   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6972    0.2809   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.0746   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7445    1.2664   -1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -0.0156    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0886   -1.4319    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    1.4081    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    0.0651    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632   -1.1200   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    0.4708   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    1.7278    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    0.3374    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.7191   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.7700   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.9058   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    2.0519   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    0.9163    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.3146    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.6064    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.5680   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -1.9676    0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    1.0181    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -0.2778    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.8465    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.7918    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1213    1.7833   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.1833   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590    1.4750   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    1.6003    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9506   -0.2016   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7375   -0.8236    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0259   -2.1462   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -1.5595   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -0.6352   -2.2823 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Di-N-octylamine	ChEBI
N-N-Octyl-N-octylamine	ChEBI

Chemical Formula

C₁₆H₃₅N

Average Molecular Weight

241.4558

Monoisotopic Molecular Weight

241.276950125

IUPAC Name

dioctylamine

Traditional Name

1-octanamine, N-octyl-

CAS Registry Number

Not Available

SMILES

CCCCCCCCNCCCCCCCC

InChI Identifier

InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3

InChI Key

LAWOZCWGWDVVSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	6.61	ALOGPS
logP	6.01	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	79.25 m³·mol⁻¹	ChemAxon
Polarizability	34.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.685	30932474
DeepCCS	[M-H]-	162.665	30932474
DeepCCS	[M-2H]-	200.405	30932474
DeepCCS	[M+Na]+	176.068	30932474
AllCCS	[M+H]+	170.6	32859911
AllCCS	[M+H-H2O]+	167.7	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.1	32859911
AllCCS	[M-H]-	169.9	32859911
AllCCS	[M+Na-2H]-	171.2	32859911
AllCCS	[M+HCOO]-	172.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dioctylamine	CCCCCCCCNCCCCCCCC	1887.1	Standard polar	33892256
Dioctylamine	CCCCCCCCNCCCCCCCC	1733.8	Standard non polar	33892256
Dioctylamine	CCCCCCCCNCCCCCCCC	1840.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dioctylamine,1TMS,isomer #1	CCCCCCCCN(CCCCCCCC)[Si](C)(C)C	1951.6	Semi standard non polar	33892256
Dioctylamine,1TMS,isomer #1	CCCCCCCCN(CCCCCCCC)[Si](C)(C)C	1954.9	Standard non polar	33892256
Dioctylamine,1TMS,isomer #1	CCCCCCCCN(CCCCCCCC)[Si](C)(C)C	1959.5	Standard polar	33892256
Dioctylamine,1TBDMS,isomer #1	CCCCCCCCN(CCCCCCCC)[Si](C)(C)C(C)(C)C	2167.9	Semi standard non polar	33892256
Dioctylamine,1TBDMS,isomer #1	CCCCCCCCN(CCCCCCCC)[Si](C)(C)C(C)(C)C	2126.4	Standard non polar	33892256
Dioctylamine,1TBDMS,isomer #1	CCCCCCCCN(CCCCCCCC)[Si](C)(C)C(C)(C)C	2112.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dioctylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-8910000000-4a63cc16e3927aa674f2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dioctylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 10V, Positive-QTOF	splash10-0006-0190000000-4f3154d5f4d82d6c3b5c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 20V, Positive-QTOF	splash10-03dl-3940000000-fda20296886867415aea	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 40V, Positive-QTOF	splash10-06r6-9300000000-f0db810686a002ee2516	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 10V, Negative-QTOF	splash10-0006-0090000000-456c8a0ac9bbc474bb1e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 20V, Negative-QTOF	splash10-0006-0190000000-c9043d98db87a61277c5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 40V, Negative-QTOF	splash10-01t9-6900000000-1f365da84848cfab48b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 10V, Positive-QTOF	splash10-0006-0190000000-c16e10b885525c32fd2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 20V, Positive-QTOF	splash10-0006-9570000000-03c97c80a9d6658bcabe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 40V, Positive-QTOF	splash10-0a4l-9000000000-dee49e26a2b4f487c997	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 10V, Negative-QTOF	splash10-0006-0090000000-dab8e7461b2dec0044fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 20V, Negative-QTOF	splash10-0006-0090000000-dab8e7461b2dec0044fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctylamine 40V, Negative-QTOF	splash10-004l-4930000000-ef5b803c3fd93e55ae2f	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD0-2355

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3094

PDB ID

Not Available

ChEBI ID

132284

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 Dioctylamine (HMDB0251428)

MOL for HMDB0251428 (Dioctylamine)

3D MOL for HMDB0251428 (Dioctylamine)

3D SDF for HMDB0251428 (Dioctylamine)

3D-SDF for HMDB0251428 (Dioctylamine)

PDB for HMDB0251428 (Dioctylamine)

3D PDB for HMDB0251428 (Dioctylamine)

SMILES for HMDB0251428 (Dioctylamine)

INCHI for HMDB0251428 (Dioctylamine)

Structure for HMDB0251428 (Dioctylamine)

3D Structure for HMDB0251428 (Dioctylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra