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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:22:30 UTC

Update Date

2021-09-26 23:06:12 UTC

HMDB ID

HMDB0253159

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hexetidine

Description

Hexetidine, also known as collu hextril or bactidol, belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms. Based on a literature review a significant number of articles have been published on Hexetidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexetidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexetidine 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

HMDB0253159
     RDKit          3D
Hexetidine
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.2364    2.4689    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    2.2402   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    0.7798   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.4359    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.9311    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -2.0903    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.2729   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.0684   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.1159    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.0457   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.4969   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    0.4488   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.0367   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.9528   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.4227   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    1.0727    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    2.1014   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    3.1287   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    2.4887   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -1.6598    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -1.3677    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.6429    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.9815    2.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.2320    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    3.0933    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    3.0853    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    1.5449    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    2.8812   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    2.5473   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.7511   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826    0.2433   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.5499    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    1.1702    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -0.9839    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -3.0583    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -2.0974    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -3.3648   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683   -2.0070   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -1.7411   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -2.0999   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -0.8434   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.0282   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.5549   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    1.0501   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.2122    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.6683    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5997    3.9893   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    1.6076   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    2.0870    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681    3.1476   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -2.5243   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -2.0531    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.4041    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -2.4064    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -3.0807    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0225    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5345    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    0.7210    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.2227    2.1642 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
  5  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
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
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 21 23  1  0
 21 24  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
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 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
M  END

  Mrv0541 05281413322D          

 24 24  0  0  0  0            999 V2000
   10.0025   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    3.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
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 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
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 21  5  1  0  0  0  0
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 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253159

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3

> <INCHI_KEY>
DTOUUUZOYKYHEP-UHFFFAOYSA-N

> <FORMULA>
C21H45N3

> <MOLECULAR_WEIGHT>
339.6021

> <EXACT_MASS>
339.361348455

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.06833629768474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.735905588666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.11705672914774

> <JCHEM_POLAR_SURFACE_AREA>
32.5

> <JCHEM_REFRACTIVITY>
107.40229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oraldene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253159
     RDKit          3D
Hexetidine
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.2364    2.4689    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    2.2402   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    0.7798   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.4359    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.9311    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -2.0903    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.2729   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.0684   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.1159    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.0457   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.4969   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    0.4488   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.0367   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.9528   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.4227   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    1.0727    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    2.1014   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    3.1287   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    2.4887   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -1.6598    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -1.3677    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.6429    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.9815    2.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.2320    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    3.0933    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    3.0853    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    1.5449    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    2.8812   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    2.5473   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.7511   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826    0.2433   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.5499    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    1.1702    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -0.9839    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -3.0583    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -2.0974    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -3.3648   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683   -2.0070   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -1.7411   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -2.0999   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -0.8434   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.0282   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.5549   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    1.0501   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.2122    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.6683    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -1.7862   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.4134   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -2.2841   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -1.7112    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -0.6248   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    0.5663    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    1.5001    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    1.7249   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.6592   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    3.4340    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    3.9893   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    1.6076   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    2.0870    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681    3.1476   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -2.5243   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -2.0531    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.4041    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -2.4064    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -3.0807    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0225    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5345    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    0.7210    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.2227    2.1642 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
  5  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
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
M  END

HEADER    PROTEIN                                 28-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-MAY-14         0                                  
HETATM    1  C   UNK     0      18.671  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.531   7.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.521   5.893   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      14.670   3.850   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      13.337   6.160   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    9                                                            
CONECT    5   21                                                            
CONECT    6    1   10                                                       
CONECT    7    2   11                                                       
CONECT    8    3   19                                                       
CONECT    9    4   20                                                       
CONECT   10    6   12                                                       
CONECT   11    7   13                                                       
CONECT   12   10   19                                                       
CONECT   13   11   20                                                       
CONECT   14   19   23                                                       
CONECT   15   20   24                                                       
CONECT   16   21   23                                                       
CONECT   17   21   24                                                       
CONECT   18   23   24                                                       
CONECT   19    8   12   14                                                  
CONECT   20    9   13   15                                                  
CONECT   21    5   16   17   22                                             
CONECT   22   21                                                            
CONECT   23   14   16   18                                                  
CONECT   24   15   17   18                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0253159
HETATM    1  C1  UNL     1      -6.236   2.469   0.556  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.283   2.240  -0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.825   0.780  -0.685  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.156   0.436   0.589  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.554  -0.931   0.710  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.478  -2.090   0.575  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.201  -2.273  -0.700  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.346  -1.068  -0.203  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.301  -0.116   0.094  1.00  0.00           N  
HETATM   10  C9  UNL     1      -0.323  -0.046  -0.948  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.934  -0.497  -0.522  1.00  0.00           N  
HETATM   12  C10 UNL     1       1.970   0.449  -0.475  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.351  -0.037  -0.231  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.813  -0.953  -1.313  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.230  -1.423  -1.001  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.325   1.073   0.074  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.472   2.101  -0.988  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.494   3.129  -0.481  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.819   2.489  -0.210  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.973  -1.660   0.253  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.224  -1.368   1.563  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.420  -2.643   2.078  1.00  0.00           C  
HETATM   23  N3  UNL     1       1.246  -0.981   2.526  1.00  0.00           N  
HETATM   24  C21 UNL     1      -0.721  -0.232   1.399  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.065   3.093   0.158  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.764   3.085   1.351  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.678   1.545   0.956  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.391   2.881  -0.414  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.712   2.547  -1.554  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.130   0.751  -1.545  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.783   0.243  -0.883  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.919   0.550   1.406  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.337   1.170   0.762  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.171  -0.984   1.764  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.920  -3.058   0.786  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.250  -2.097   1.410  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.244  -3.365  -1.005  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.268  -2.007  -0.571  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.809  -1.741  -1.575  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.979  -2.100  -0.227  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.721  -0.843  -1.222  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.241   1.028  -1.254  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.686  -0.555  -1.893  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.964   1.050  -1.435  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.756   1.212   0.300  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.366  -0.668   0.715  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.130  -1.786  -1.543  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.923  -0.413  -2.301  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.478  -2.284  -1.657  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.360  -1.711   0.042  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.962  -0.625  -1.245  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.319   0.566   0.250  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.038   1.500   1.057  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.688   1.725  -1.981  1.00  0.00           H  
HETATM   55  H31 UNL     1       3.501   2.659  -1.059  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.080   3.434   0.525  1.00  0.00           H  
HETATM   57  H33 UNL     1       5.600   3.989  -1.154  1.00  0.00           H  
HETATM   58  H34 UNL     1       6.916   1.608  -0.906  1.00  0.00           H  
HETATM   59  H35 UNL     1       6.877   2.087   0.843  1.00  0.00           H  
HETATM   60  H36 UNL     1       7.668   3.148  -0.405  1.00  0.00           H  
HETATM   61  H37 UNL     1       0.392  -2.524  -0.196  1.00  0.00           H  
HETATM   62  H38 UNL     1       1.960  -2.053   0.440  1.00  0.00           H  
HETATM   63  H39 UNL     1      -0.410  -3.404   1.273  1.00  0.00           H  
HETATM   64  H40 UNL     1      -1.409  -2.406   2.469  1.00  0.00           H  
HETATM   65  H41 UNL     1       0.171  -3.081   2.907  1.00  0.00           H  
HETATM   66  H42 UNL     1       1.192   0.022   2.733  1.00  0.00           H  
HETATM   67  H43 UNL     1       1.151  -1.535   3.422  1.00  0.00           H  
HETATM   68  H44 UNL     1      -0.124   0.721   1.550  1.00  0.00           H  
HETATM   69  H45 UNL     1      -1.488  -0.223   2.164  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    8   34
CONECT    6    7   35   36
CONECT    7   37   38   39
CONECT    8    9   40   41
CONECT    9   10   24
CONECT   10   11   42   43
CONECT   11   12   20
CONECT   12   13   44   45
CONECT   13   14   16   46
CONECT   14   15   47   48
CONECT   15   49   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   58   59   60
CONECT   20   21   61   62
CONECT   21   22   23   24
CONECT   22   63   64   65
CONECT   23   66   67
CONECT   24   68   69
END

HMDB0253159
     RDKit          3D
Hexetidine
 69 69  0  0  0  0  0  0  0  0999 V2000
   -6.2364    2.4689    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830    2.2402   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8249    0.7798   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559    0.4359    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536   -0.9311    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -2.0903    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.2729   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.0684   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.1159    0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -0.0457   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.4969   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703    0.4488   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.0367   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.9528   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.4227   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    1.0727    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    2.1014   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    3.1287   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195    2.4887   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -1.6598    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -1.3677    1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.6429    2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.9815    2.5257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -0.2320    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0655    3.0933    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7637    3.0853    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    1.5449    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    2.8812   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7121    2.5473   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.7511   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826    0.2433   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.5499    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    1.1702    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -0.9839    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9202   -3.0583    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -2.0974    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -3.3648   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2683   -2.0070   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -1.7411   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -2.0999   -0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -0.8434   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408    1.0282   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -0.5549   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    1.0501   -1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.2122    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.6683    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -1.7862   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -0.4134   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4777   -2.2841   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -1.7112    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -0.6248   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    0.5663    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    1.5001    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    1.7249   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.6592   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    3.4340    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997    3.9893   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    1.6076   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    2.0870    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6681    3.1476   -0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -2.5243   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -2.0531    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097   -3.4041    1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -2.4064    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -3.0807    2.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.0225    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -1.5345    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    0.7210    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.2227    2.1642 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
  5  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
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
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 19 59  1  0
 19 60  1  0
 20 61  1  0
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 22 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bactidol	MeSH
Collu hextril	MeSH
Collu-hextril	MeSH
Doreperol	MeSH
Duranil	MeSH
Elsix	MeSH
Gurgellösung N, stas	MeSH
Hexigel	MeSH
Hexoral	MeSH
Hextril	MeSH
Oraldene	MeSH
Oraldine	MeSH
Oralspray	MeSH
Steri sol	MeSH
Steri-sol	MeSH
Vagi hex	MeSH
Vagi-hex	MeSH
VagiHex	MeSH
Stas gurgellösung N	MeSH
HEXOPYRIMIDINE	ChEMBL
STERISIL	ChEMBL
Hexetidine warner-lambert brand	MeSH
Stada brand OF hexetidine	MeSH
Warner lambert brand OF hexetidine	MeSH
Warner wellcome brand OF hexetidine	MeSH
Drossapharm brand OF hexetidine	MeSH
Hexetidine rentschler brand	MeSH
Warner chilcott brand OF hexetidine	MeSH
Parke davis brand OF hexetidine	MeSH
Rentschler brand OF hexetidine	MeSH
Warner-lambert brand OF hexetidine	MeSH

Chemical Formula

C₂₁H₄₅N₃

Average Molecular Weight

339.6021

Monoisotopic Molecular Weight

339.361348455

IUPAC Name

1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine

Traditional Name

oraldene

CAS Registry Number

Not Available

SMILES

CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1

InChI Identifier

InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3

InChI Key

DTOUUUZOYKYHEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Not Available

Direct Parent

Diazinanes

Alternative Parents

Substituents

1,3-diazinane
Azacycle
Aminal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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 (HMDB: HMDB0253159)

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	4.98	ALOGPS
logP	5.74	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	107.4 m³·mol⁻¹	ChemAxon
Polarizability	44.07 Å³	ChemAxon
Number of Rings	1	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]+	190.873	30932474
DeepCCS	[M-H]-	188.482	30932474
DeepCCS	[M-2H]-	221.695	30932474
DeepCCS	[M+Na]+	197.216	30932474
AllCCS	[M+H]+	193.3	32859911
AllCCS	[M+H-H2O]+	190.9	32859911
AllCCS	[M+NH4]+	195.4	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	190.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexetidine	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1	2577.2	Standard polar	33892256
Hexetidine	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1	2273.7	Standard non polar	33892256
Hexetidine	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1	2216.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hexetidine,1TMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N[Si](C)(C)C)C1	2296.9	Semi standard non polar	33892256
Hexetidine,1TMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N[Si](C)(C)C)C1	2444.1	Standard non polar	33892256
Hexetidine,1TMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N[Si](C)(C)C)C1	3117.1	Standard polar	33892256
Hexetidine,2TMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N([Si](C)(C)C)[Si](C)(C)C)C1	2456.3	Semi standard non polar	33892256
Hexetidine,2TMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N([Si](C)(C)C)[Si](C)(C)C)C1	2624.5	Standard non polar	33892256
Hexetidine,2TMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N([Si](C)(C)C)[Si](C)(C)C)C1	2882.6	Standard polar	33892256
Hexetidine,1TBDMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N[Si](C)(C)C(C)(C)C)C1	2485.2	Semi standard non polar	33892256
Hexetidine,1TBDMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N[Si](C)(C)C(C)(C)C)C1	2616.2	Standard non polar	33892256
Hexetidine,1TBDMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N[Si](C)(C)C(C)(C)C)C1	3154.6	Standard polar	33892256
Hexetidine,2TBDMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	2897.1	Semi standard non polar	33892256
Hexetidine,2TBDMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3008.5	Standard non polar	33892256
Hexetidine,2TBDMS,isomer #1	CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1	3000.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexetidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01xx-8579000000-03f9bbfe1c79bd8d54a4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexetidine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hexetidine , positive-QTOF	splash10-0a4i-2900000000-8471a8c759f783c56515	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 10V, Positive-QTOF	splash10-0006-0209000000-f003901527faae2e2dd4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 20V, Positive-QTOF	splash10-03di-2923000000-945af7a514989871c66b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 40V, Positive-QTOF	splash10-03dl-8910000000-177d52b8ddb51f4edbed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 10V, Negative-QTOF	splash10-000i-0019000000-cfbead7576fc52c8659c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 20V, Negative-QTOF	splash10-002r-1298000000-516d85fe2dce11316181	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 40V, Negative-QTOF	splash10-03di-3920000000-f061020be77fb3af1675	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 10V, Positive-QTOF	splash10-0006-0009000000-3949a39d8e4f187b1025	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 20V, Positive-QTOF	splash10-0006-1229000000-6a6790f28dfa7a419833	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 40V, Positive-QTOF	splash10-0a4i-9611000000-cef9d12f193209ed9364	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 10V, Negative-QTOF	splash10-000i-0009000000-c60e30f2bc7c48d78e86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 20V, Negative-QTOF	splash10-000i-0009000000-2dfc3d4850655f54ee89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexetidine 40V, Negative-QTOF	splash10-03ka-2954000000-659e118dd2efe0eaa48b	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

DB08958

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hexetidine

METLIN ID

Not Available

PubChem Compound

3607

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1250171

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 Hexetidine (HMDB0253159)

MOL for HMDB0253159 (Hexetidine)

3D MOL for HMDB0253159 (Hexetidine)

3D SDF for HMDB0253159 (Hexetidine)

3D-SDF for HMDB0253159 (Hexetidine)

PDB for HMDB0253159 (Hexetidine)

3D PDB for HMDB0253159 (Hexetidine)

SMILES for HMDB0253159 (Hexetidine)

INCHI for HMDB0253159 (Hexetidine)

Structure for HMDB0253159 (Hexetidine)

3D Structure for HMDB0253159 (Hexetidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra