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Showing metabocard for Cyclohexylamine (HMDB0031404)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:56 UTC
Update Date2023-02-21 17:20:29 UTC
HMDB IDHMDB0031404
Secondary Accession Numbers
  • HMDB31404
Metabolite Identification
Common NameCyclohexylamine
DescriptionCyclohexylamine is a food contaminant arising from its use as a boiler water additive Cyclohexylamine, also called hexahydroaniline, 1-aminocyclohexane, or aminohexahydrobenzene, is an organic chemical, an amine derived from cyclohexane. It is a clear to yellowish liquid with fishy odor, with melting point of 17.7 °C and boiling point 134.5 °C, miscible with water. Like other amines, it is of mildly alkaline nature, compared to strong bases such as NaOH, but it is a stronger base than its aromatic sister compound aniline, which differs only in that its ring is aromatic. It is flammable, with flash point at 28.6 °C. Explosive mixtures with air can be formed above 26 °C. It is toxic by both ingestion and inhalation; the inhalation itself may be fatal. It readily absorbs through skin, which it irritates. It is corrosive. Cyclohexylamine is listed as an extremely hazardous substance as defined by Section 302 of the U.S. Emergency Planning and Community Right-to-Know Act
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031404 (Cyclohexylamine)

  Mrv1652307171819252D          

  7  7  0  0  0  0            999 V2000
    0.7145   -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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031404 (Cyclohexylamine)

HMDB0031404
     RDKit          3D
Cyclohexylamine
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4537    0.0040   -0.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    0.1044    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.1984    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -1.1851    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.0625   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.3182    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    1.2877   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.8564    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -0.0677   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.2750    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -1.9356    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -1.5466   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -2.0332   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.4051    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.1111    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    0.0215   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    2.1828   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.4190    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.2017    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.2400   -1.3570 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  2  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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3D SDF for HMDB0031404 (Cyclohexylamine)

  Mrv1652307171819252D          

  7  7  0  0  0  0            999 V2000
    0.7145   -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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031404

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

> <INCHI_KEY>
PAFZNILMFXTMIY-UHFFFAOYSA-N

> <FORMULA>
C6H13N

> <MOLECULAR_WEIGHT>
99.1741

> <EXACT_MASS>
99.104799421

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.439408453081615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanamine

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.1738116663333336

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.454842850802967

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.933

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclohexylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031404 (Cyclohexylamine)

HMDB0031404
     RDKit          3D
Cyclohexylamine
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4537    0.0040   -0.0911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769    0.1044    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042   -1.1984    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -1.1851    0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401    0.0625   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.3182    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    1.2877   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.8564    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -0.0677   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717    0.2750    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -1.9356    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -1.5466   -0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -2.0332   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868   -1.4051    1.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.1111    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    0.0215   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    2.1828   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    1.4190    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.2017    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    1.2400   -1.3570 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  2  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0031404 (Cyclohexylamine)

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0031404 (Cyclohexylamine)

COMPND    HMDB0031404
HETATM    1  N1  UNL     1       2.454   0.004  -0.091  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.077   0.104   0.395  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.404  -1.198   0.074  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.070  -1.185   0.196  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.740   0.063  -0.282  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.010   1.318   0.091  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.446   1.288  -0.280  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.910  -0.856   0.266  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.398  -0.068  -1.132  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.172   0.275   1.500  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.804  -1.936   0.833  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.768  -1.547  -0.919  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.486  -2.033  -0.412  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.387  -1.405   1.242  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.741   0.111   0.240  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.977   0.021  -1.376  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.491   2.183  -0.353  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.070   1.419   1.198  1.00  0.00           H  
HETATM   19  H12 UNL     1       0.911   2.202   0.168  1.00  0.00           H  
HETATM   20  H13 UNL     1       0.631   1.240  -1.357  1.00  0.00           H  
CONECT    1    2    8    9
CONECT    2    3    7   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19   20
END
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SMILES for HMDB0031404 (Cyclohexylamine)

NC1CCCCC1
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INCHI for HMDB0031404 (Cyclohexylamine)

InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H13N
Average Molecular Weight99.1741
Monoisotopic Molecular Weight99.104799421
IUPAC Namecyclohexanamine
Traditional Namecyclohexylamine
CAS Registry Number108-91-8
SMILES
NC1CCCCC1
InChI Identifier
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
InChI KeyPAFZNILMFXTMIY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-18 °CNot Available
Boiling Point134.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP1.49Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Schizophrenia		 details
Associated Disorders and Diseases
Disease References
Schizophrenia
  1. Koike S, Bundo M, Iwamoto K, Suga M, Kuwabara H, Ohashi Y, Shinoda K, Takano Y, Iwashiro N, Satomura Y, Nagai T, Natsubori T, Tada M, Yamasue H, Kasai K: A snapshot of plasma metabolites in first-episode schizophrenia: a capillary electrophoresis time-of-flight mass spectrometry study. Transl Psychiatry. 2014 Apr 8;4:e379. doi: 10.1038/tp.2014.19. [PubMed:24713860 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003478
KNApSAcK IDC00044142
Chemspider ID7677
KEGG Compound IDC00571
BioCyc IDCPD-303
BiGG IDNot Available
Wikipedia LinkCyclohexylamine
METLIN IDNot Available
PubChem Compound7965
PDB IDNot Available
ChEBI ID15773
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1232791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .