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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:38:08 UTC

Update Date

2021-09-26 22:54:07 UTC

HMDB ID

HMDB0245574

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine

Description

CHS-828 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. In humans, CHS-828 is involved in the nad+ signalling and aging pathway. CHS-828 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on CHS-828. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 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

  Mrv1652308081800082D          

 26 27  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

HMDB0245574
     RDKit          3D
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
 48 49  0  0  0  0  0  0  0  0999 V2000
    3.1118   -2.2987   -3.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.3243   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -0.1568   -1.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -0.0664   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    0.9080   -0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.8946   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    2.0323   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    2.4820   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    2.6841   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.4410   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    0.2967    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.8084    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -1.0820    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.1728    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659   -0.5049    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -2.1576    0.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -2.6563   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.3484   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.0273    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.1222    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -0.2754    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -0.3536    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -1.2682    2.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -2.1095    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -2.0361    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.6511   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    2.9081   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.5825   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    2.7312   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.9977   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.6727    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    3.4176    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    3.4201   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    3.0879    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    1.6343   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    1.0516   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.0464    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.6384    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.8118    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1598    0.2184    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -3.6146   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -3.0646   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.6851    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    0.4346   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    0.3219    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -2.8138    3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.6936    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 13  1  0
 26 21  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
M  END

  Mrv1652308081800082D          

 26 27  0  0  0  0            999 V2000
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245574

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(OCCCCCCN=C(NC#N)NC2=CC=NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

> <INCHI_KEY>
BOIPLTNGIAPDBY-UHFFFAOYSA-N

> <FORMULA>
C19H22ClN5O

> <MOLECULAR_WEIGHT>
371.87

> <EXACT_MASS>
371.151288

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.605831367538585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-[6-(4-chlorophenoxy)hexyl]-N'-cyano-N-(pyridin-4-yl)guanidine

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.925922386666666

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.524737794654317

> <JCHEM_PKA_STRONGEST_BASIC>
5.622851806723626

> <JCHEM_POLAR_SURFACE_AREA>
82.33

> <JCHEM_REFRACTIVITY>
104.31919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-[6-(4-chlorophenoxy)hexyl]-N'-cyano-N-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245574
     RDKit          3D
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
 48 49  0  0  0  0  0  0  0  0999 V2000
    3.1118   -2.2987   -3.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.3243   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -0.1568   -1.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -0.0664   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    0.9080   -0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.8946   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    2.0323   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    2.4820   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    2.6841   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.4410   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    0.2967    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.8084    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -1.0820    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.1728    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659   -0.5049    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -2.1576    0.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -2.6563   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.3484   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.0273    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.1222    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -0.2754    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -0.3536    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -1.2682    2.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -2.1095    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -2.0361    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.6511   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    2.9081   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.5825   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    2.7312   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.9977   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.6727    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    3.4176    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    3.4201   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    3.0879    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    1.6343   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    1.0516   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.0464    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.6384    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.8118    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1598    0.2184    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -3.6146   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -3.0646   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.6851    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    0.4346   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    0.3219    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -2.8138    3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.6936    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 13  1  0
 26 21  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 08-AUG-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-AUG-18         0                                  
HETATM    1  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   0.770   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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0     -10.669   3.080   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0245574
HETATM    1  N1  UNL     1       3.112  -2.299  -3.358  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.231  -1.324  -2.724  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.387  -0.157  -1.981  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.793  -0.066  -0.705  1.00  0.00           C  
HETATM    5  N3  UNL     1       2.005   0.908  -0.442  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.745   1.895  -1.467  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.211   2.032  -1.554  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.209   2.482  -0.174  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.678   2.684  -0.083  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.450   1.441  -0.377  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.131   0.297   0.553  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.880  -0.808   0.255  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.196  -1.082   0.315  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.110  -0.173   0.789  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.466  -0.505   0.824  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.873  -1.724   0.391  1.00  0.00           C  
HETATM   17 CL1  UNL     1      -8.553  -2.158   0.426  1.00  0.00          CL  
HETATM   18  C13 UNL     1      -5.945  -2.656  -0.092  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.617  -2.348  -0.134  1.00  0.00           C  
HETATM   20  N4  UNL     1       3.035  -1.027   0.318  1.00  0.00           N  
HETATM   21  C15 UNL     1       4.333  -1.122   0.926  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.345  -0.275   0.511  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.610  -0.354   1.090  1.00  0.00           C  
HETATM   24  N5  UNL     1       6.810  -1.268   2.051  1.00  0.00           N  
HETATM   25  C18 UNL     1       5.856  -2.109   2.483  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.609  -2.036   1.916  1.00  0.00           C  
HETATM   27  H1  UNL     1       3.929   0.651  -2.339  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.105   2.908  -1.192  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.118   1.582  -2.460  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.075   2.731  -2.351  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.188   0.998  -1.725  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.151   1.673   0.526  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.365   3.418   0.069  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.951   3.420  -0.895  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.946   3.088   0.915  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.534   1.634  -0.402  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.146   1.052  -1.409  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.040   0.046   0.496  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.281   0.638   1.612  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.839   0.812   1.177  1.00  0.00           H  
HETATM   41  H15 UNL     1      -7.160   0.218   1.196  1.00  0.00           H  
HETATM   42  H16 UNL     1      -6.320  -3.615  -0.425  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.901  -3.065  -0.505  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.312  -1.685   0.664  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.129   0.435  -0.259  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.349   0.322   0.733  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.121  -2.814   3.267  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.829  -2.694   2.240  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   27
CONECT    4    5    5   20
CONECT    5    6
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   18
CONECT   18   19   19   42
CONECT   19   43
CONECT   20   21   44
CONECT   21   22   22   26
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   26   26   47
CONECT   26   48
END

HMDB0245574
     RDKit          3D
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
 48 49  0  0  0  0  0  0  0  0999 V2000
    3.1118   -2.2987   -3.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -1.3243   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871   -0.1568   -1.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925   -0.0664   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    0.9080   -0.4417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    1.8946   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    2.0323   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    2.4820   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784    2.6841   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    1.4410   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    0.2967    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -0.8084    0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -1.0820    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.1728    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659   -0.5049    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -1.7243    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5526   -2.1576    0.4261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452   -2.6563   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -2.3484   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -1.0273    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -1.1222    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -0.2754    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -0.3536    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8102   -1.2682    2.0513 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -2.1095    2.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -2.0361    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.6511   -2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    2.9081   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.5825   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    2.7312   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    0.9977   -1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.6727    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    3.4176    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    3.4201   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    3.0879    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    1.6343   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    1.0516   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    0.0464    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.6384    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.8118    1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1598    0.2184    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202   -3.6146   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -3.0646   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -1.6851    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    0.4346   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    0.3219    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -2.8138    3.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.6936    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  4 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 13  1  0
 26 21  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CHS 828	MeSH
N-(6-Chlorophenoxyhexyl)-n''-cyano-n''-4-pyridylguanidine	MeSH

Chemical Formula

C₁₉H₂₂ClN₅O

Average Molecular Weight

371.87

Monoisotopic Molecular Weight

371.151288

IUPAC Name

N''-[6-(4-chlorophenoxy)hexyl]-N'-cyano-N-(pyridin-4-yl)guanidine

Traditional Name

N''-[6-(4-chlorophenoxy)hexyl]-N'-cyano-N-(pyridin-4-yl)guanidine

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(OCCCCCCN=C(NC#N)NC2=CC=NC=C2)C=C1

InChI Identifier

InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

InChI Key

BOIPLTNGIAPDBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Heteroaromatic compound
Guanidine
Azacycle
Ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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 (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	4.01	ALOGPS
logP	3.93	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	19.52	ChemAxon
pKa (Strongest Basic)	5.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	82.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.32 m³·mol⁻¹	ChemAxon
Polarizability	40.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	185.116	30932474
DeepCCS	[M-H]-	182.671	30932474
DeepCCS	[M-2H]-	216.266	30932474
DeepCCS	[M+Na]+	191.847	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine	ClC1=CC=C(OCCCCCCN=C(NC#N)NC2=CC=NC=C2)C=C1	4286.0	Standard polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine	ClC1=CC=C(OCCCCCCN=C(NC#N)NC2=CC=NC=C2)C=C1	3122.0	Standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine	ClC1=CC=C(OCCCCCCN=C(NC#N)NC2=CC=NC=C2)C=C1	3630.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TMS,isomer #1	C[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC1=CC=NC=C1	3390.3	Semi standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TMS,isomer #1	C[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC1=CC=NC=C1	2729.3	Standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TMS,isomer #1	C[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC1=CC=NC=C1	4931.6	Standard polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TMS,isomer #2	C[Si](C)(C)N(C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC#N)C1=CC=NC=C1	3264.0	Semi standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TMS,isomer #2	C[Si](C)(C)N(C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC#N)C1=CC=NC=C1	2486.8	Standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TMS,isomer #2	C[Si](C)(C)N(C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC#N)C1=CC=NC=C1	4883.8	Standard polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,2TMS,isomer #1	C[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)N(C1=CC=NC=C1)[Si](C)(C)C	3131.4	Semi standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,2TMS,isomer #1	C[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)N(C1=CC=NC=C1)[Si](C)(C)C	2616.2	Standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,2TMS,isomer #1	C[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)N(C1=CC=NC=C1)[Si](C)(C)C	4511.6	Standard polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC1=CC=NC=C1	3581.9	Semi standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC1=CC=NC=C1	2917.0	Standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC1=CC=NC=C1	4895.2	Standard polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC#N)C1=CC=NC=C1	3447.1	Semi standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC#N)C1=CC=NC=C1	2719.6	Standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NCCCCCCOC1=CC=C(Cl)C=C1)NC#N)C1=CC=NC=C1	4859.7	Standard polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)N(C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3486.1	Semi standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)N(C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2929.4	Standard non polar	33892256
2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C#N)C(=NCCCCCCOC1=CC=C(Cl)C=C1)N(C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	4454.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3930000000-e9f9fed08914c799f475	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 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 - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 10V, Positive-QTOF	splash10-00di-0249000000-2872d590b4bfc6c10827	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 20V, Positive-QTOF	splash10-03dl-6897000000-6a6a06b673809a721e2d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 40V, Positive-QTOF	splash10-03di-5900000000-a53f46e0554b8d9c056e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 10V, Negative-QTOF	splash10-00fr-1619000000-290f89f17e8dd5e3292d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 20V, Negative-QTOF	splash10-01t9-3902000000-062b9c12043bdfe02f23	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 40V, Negative-QTOF	splash10-004i-5900000000-ec91f0c2fe31184e709d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 10V, Positive-QTOF	splash10-00di-0029000000-170bf7976caec310c2bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 20V, Positive-QTOF	splash10-00e9-2159000000-d4df61f17383146e8488	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 40V, Positive-QTOF	splash10-004j-4901000000-6a526dc12fec6e838a0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 10V, Negative-QTOF	splash10-00di-2409000000-340ae7368195a77a2dae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 20V, Negative-QTOF	splash10-0006-9200000000-6694c6f3c22bd975de1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine 40V, Negative-QTOF	splash10-0006-9200000000-2929e67cd0512c8d701d	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

DB12980

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

130648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine (HMDB0245574)

MOL for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

3D MOL for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

3D SDF for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

3D-SDF for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

PDB for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

3D PDB for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

SMILES for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

INCHI for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

Structure for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

3D Structure for HMDB0245574 (2-[6-(4-Chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra