Hmdb loader

Showing metabocard for Dioctylamine (HMDB0251428)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:47:14 UTC
Update Date2021-09-26 23:03:25 UTC
HMDB IDHMDB0251428
Secondary Accession NumbersNone
Metabolite Identification
Common NameDioctylamine
Descriptiondioctylamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251428 (Dioctylamine)


  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
Download

3D MOL for HMDB0251428 (Dioctylamine)

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
Download

3D SDF for HMDB0251428 (Dioctylamine)


  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

$$$$
Download

3D-SDF for HMDB0251428 (Dioctylamine)

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
Download

PDB for HMDB0251428 (Dioctylamine)

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
Download

3D PDB for HMDB0251428 (Dioctylamine)

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
Download

SMILES for HMDB0251428 (Dioctylamine)

CCCCCCCCNCCCCCCCC
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INCHI for HMDB0251428 (Dioctylamine)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Di-N-octylamineChEBI
N-N-Octyl-N-octylamineChEBI
Chemical FormulaC16H35N
Average Molecular Weight241.4558
Monoisotopic Molecular Weight241.276950125
IUPAC Namedioctylamine
Traditional Name1-octanamine, N-octyl-
CAS Registry NumberNot 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 KeyLAWOZCWGWDVVSG-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
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
logP6.61ALOGPS
logP6.01ChemAxon
logS-6.3ALOGPS
pKa (Strongest Basic)10.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity79.25 m³·mol⁻¹ChemAxon
Polarizability34.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+166.68530932474
DeepCCS[M-H]-162.66530932474
DeepCCS[M-2H]-200.40530932474
DeepCCS[M+Na]+176.06830932474
AllCCS[M+H]+170.632859911
AllCCS[M+H-H2O]+167.732859911
AllCCS[M+NH4]+173.332859911
AllCCS[M+Na]+174.132859911
AllCCS[M-H]-169.932859911
AllCCS[M+Na-2H]-171.232859911
AllCCS[M+HCOO]-172.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DioctylamineCCCCCCCCNCCCCCCCC1887.1Standard polar33892256
DioctylamineCCCCCCCCNCCCCCCCC1733.8Standard non polar33892256
DioctylamineCCCCCCCCNCCCCCCCC1840.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dioctylamine,1TMS,isomer #1CCCCCCCCN(CCCCCCCC)[Si](C)(C)C1951.6Semi standard non polar33892256
Dioctylamine,1TMS,isomer #1CCCCCCCCN(CCCCCCCC)[Si](C)(C)C1954.9Standard non polar33892256
Dioctylamine,1TMS,isomer #1CCCCCCCCN(CCCCCCCC)[Si](C)(C)C1959.5Standard polar33892256
Dioctylamine,1TBDMS,isomer #1CCCCCCCCN(CCCCCCCC)[Si](C)(C)C(C)(C)C2167.9Semi standard non polar33892256
Dioctylamine,1TBDMS,isomer #1CCCCCCCCN(CCCCCCCC)[Si](C)(C)C(C)(C)C2126.4Standard non polar33892256
Dioctylamine,1TBDMS,isomer #1CCCCCCCCN(CCCCCCCC)[Si](C)(C)C(C)(C)C2112.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dioctylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-8910000000-4a63cc16e3927aa674f22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dioctylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 10V, Positive-QTOFsplash10-0006-0190000000-4f3154d5f4d82d6c3b5c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 20V, Positive-QTOFsplash10-03dl-3940000000-fda20296886867415aea2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 40V, Positive-QTOFsplash10-06r6-9300000000-f0db810686a002ee25162019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 10V, Negative-QTOFsplash10-0006-0090000000-456c8a0ac9bbc474bb1e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 20V, Negative-QTOFsplash10-0006-0190000000-c9043d98db87a61277c52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 40V, Negative-QTOFsplash10-01t9-6900000000-1f365da84848cfab48b72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 10V, Positive-QTOFsplash10-0006-0190000000-c16e10b885525c32fd2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 20V, Positive-QTOFsplash10-0006-9570000000-03c97c80a9d6658bcabe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 40V, Positive-QTOFsplash10-0a4l-9000000000-dee49e26a2b4f487c9972021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 10V, Negative-QTOFsplash10-0006-0090000000-dab8e7461b2dec0044fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 20V, Negative-QTOFsplash10-0006-0090000000-dab8e7461b2dec0044fe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dioctylamine 40V, Negative-QTOFsplash10-004l-4930000000-ef5b803c3fd93e55ae2f2021-10-12Wishart 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 IDNot Available
BioCyc IDCPD0-2355
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3094
PDB IDNot Available
ChEBI ID132284
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 ]