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Showing NP-Card for N-Cyclohexylsulfamic acid (NP0002836)

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Record Information
Version1.0
Created at2020-11-23 19:41:39 UTC
Updated at2021-08-19 23:59:27 UTC
NP-MRD IDNP0002836
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Cyclohexylsulfamic acid
Provided ByBMRBBMRB logo
DescriptionCyclamic acid, also known as hexamic acid or cylamate, belongs to the class of organic compounds known as cyclamates. Cyclamates are compounds containing a cyclohexylsulfamic acid moiety. Cyclamic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. It was first documented in 1974 (PMID: 16658947). Based on a literature review a small amount of articles have been published on Cyclamic acid (PMID: 17984079) (PMID: 178120) (PMID: 973466) (PMID: 23559823).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002836 (N-Cyclohexylsulfamic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.6896    1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.1334    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4547   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -0.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849   -0.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -1.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    2.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    2.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    2.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -1.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -2.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -1.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  6
  7 15  1  6
  7 16  1  0
  8 17  1  1
  8 18  1  0
  9 19  1  6
  9 20  1  0
 10 21  1  1
 10 22  1  0
 11 23  1  6
 11 24  1  0
M  END
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3D MOL for NP0002836 (N-Cyclohexylsulfamic acid)

NP0002836
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8930    1.7376   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    0.2481   -0.4938 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9355   -0.1464   -1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -0.2644    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -0.5219   -0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.1862   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -0.6746    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -0.2497    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -0.5067   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.4747   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.5568   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    0.4015    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.5020   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    1.0966    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -1.7342    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5470    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.8146    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.8400    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.3521    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.5363   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.2219   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.4764   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -0.0170   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    1.6270   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0002836 (N-Cyclohexylsulfamic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.6896    1.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887   -0.1334    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.4547   -1.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -0.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625    0.5675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849   -0.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -1.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    2.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    2.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    2.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804   -1.5255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -2.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -1.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  6
  7 15  1  6
  7 16  1  0
  8 17  1  1
  8 18  1  0
  9 19  1  6
  9 20  1  0
 10 21  1  1
 10 22  1  0
 11 23  1  6
 11 24  1  0
M  END
> <DATABASE_ID>
NP0002836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(=O)(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)

> <INCHI_KEY>
HCAJEUSONLESMK-UHFFFAOYSA-N

> <FORMULA>
C6H13NO3S

> <MOLECULAR_WEIGHT>
179.237

> <EXACT_MASS>
179.061613977

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.69310701559768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexylsulfamic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
0.6065186270000003

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.059252816601834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8301795805563286

> <JCHEM_PKA_STRONGEST_BASIC>
-9.722920548535157

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
41.2171

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclamate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0002836 (N-Cyclohexylsulfamic acid)

NP0002836
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8930    1.7376   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    0.2481   -0.4938 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.9355   -0.1464   -1.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -0.2644    0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -0.5219   -0.8196 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.1862   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443   -0.6746    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -0.2497    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -0.5067   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.4747   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.5568   -1.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093    0.4015    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.5020   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    1.0966    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -1.7342    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5470    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -0.8146    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.8400    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.3521    0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -1.5363   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.2219   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    1.4764   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2956   -0.0170   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    1.6270   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  6  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
 11 24  1  0
M  END
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PDB for NP0002836 (N-Cyclohexylsulfamic acid)

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         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
HETATM    8  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+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   11                                                       
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    7    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for NP0002836 (N-Cyclohexylsulfamic acid)

COMPND    NP0002836
HETATM    1  O1  UNL     1       2.893   1.738  -0.485  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.975   0.248  -0.494  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.936  -0.146  -1.603  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.660  -0.264   0.947  1.00  0.00           O  
HETATM    5  N1  UNL     1       1.492  -0.522  -0.820  1.00  0.00           N  
HETATM    6  C1  UNL     1       0.344   0.186  -0.278  1.00  0.00           C  
HETATM    7  C2  UNL     1      -0.244  -0.675   0.779  1.00  0.00           C  
HETATM    8  C3  UNL     1      -1.650  -0.250   1.124  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.461  -0.507  -0.152  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.001   0.475  -1.168  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.550   0.557  -1.400  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.309   0.402   1.291  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.529  -1.502  -0.517  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.775   1.097   0.234  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.226  -1.734   0.484  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.357  -0.547   1.722  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.076  -0.815   1.951  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.676   0.840   1.321  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.536  -0.352   0.044  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.280  -1.536  -0.526  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.528   0.222  -2.136  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.439   1.476  -0.888  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.296  -0.017  -2.336  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.307   1.627  -1.674  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   12
CONECT    5    6   13
CONECT    6    7   11   14
CONECT    7    8   15   16
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   11   23   24
END
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SMILES for NP0002836 (N-Cyclohexylsulfamic acid)

OS(=O)(=O)NC1CCCCC1
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INCHI for NP0002836 (N-Cyclohexylsulfamic acid)

InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
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Synonyms
ValueSource
Cyclohexylamide sulfateChEBI
Cyclohexylaminesulphonic acidChEBI
CyclohexylsulfamateChEBI
Cylamic acidChEBI
Cyclohexylsulfamic acidKegg
Hexamic acidKegg
Cyclohexylamide sulfuric acidGenerator
Cyclohexylamide sulphateGenerator
Cyclohexylamide sulphuric acidGenerator
CyclohexylaminesulfonateGenerator
Cyclohexylaminesulfonic acidGenerator
CyclohexylaminesulphonateGenerator
CyclohexylsulphamateGenerator
Cyclohexylsulphamic acidGenerator
CylamateGenerator
HexamateGenerator
CyclamateGenerator
AsugrynHMDB
Cyclamic acid, ban, usanHMDB
Cyclohexanesulfamic acidHMDB
Cyclohexanesulphamic acidHMDB
Cyclohexyl-sulfamic acidHMDB
Cyclohexylamidosulfuric acidHMDB
Cyclohexylamidosulphuric acidHMDB
Cyclohexylamine sulfamic acidHMDB
Cyclohexylamine-N-sulfonic acidHMDB
e952HMDB
N-Cyclohexyl-sulfamic acidHMDB
N-Cyclohexyl-sulfuric acid monoamideHMDB
N-Cyclohexylsulfamic acidHMDB
N-Cyclohexylsulphamic acidHMDB
Polycat 200HMDB
Sucaryl acidHMDB
Sucaryl acidxineHMDB
Cyclamate calcium (2:1) saltMeSH, HMDB
Cyclamate, calcium (2:1) salt, dihydrateMeSH, HMDB
Cyclamate, sodium saltMeSH, HMDB
CyclamatesMeSH, HMDB
Calcium cyclamateMeSH, HMDB
Cyclamate, calciumMeSH, HMDB
Cyclamate, sodiumMeSH, HMDB
Sodium cyclamateMeSH, HMDB
Cyclamate, potassiumMeSH, HMDB
Potassium cyclamateMeSH, HMDB
Cyclamic acidMeSH
Chemical FormulaC6H13NO3S
Average Mass179.2370 Da
Monoisotopic Mass179.06161 Da
IUPAC NameN-cyclohexylsulfamic acid
Traditional Namecyclamate
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)NC1CCCCC1
InChI Identifier
InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
InChI KeyHCAJEUSONLESMK-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclamates. Cyclamates are compounds containing a cyclohexylsulfamic acid moiety.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassSulfamic acid derivatives
Sub ClassCyclamates
Direct ParentCyclamates
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point169.00 to 170.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP-1.610 (est)The Good Scents Company Information System
Predicted Properties
PropertyValueSource
logP-1.2ALOGPS
logP0.61ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-0.83ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.22 m³·mol⁻¹ChemAxon
Polarizability17.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031340
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009257
KNApSAcK IDNot Available
Chemspider ID7252
KEGG Compound IDC02824
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclamic_acid
METLIN IDNot Available
PubChem Compound7533
PDB IDNot Available
ChEBI ID15964
Good Scents IDrw1378601
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Unterhalt B, Boschemeyer L: [Cycloalkylsulfamic acids and their salts. i.v. (author's transl)]. Z Lebensm Unters Forsch. 1975 May 30;158(1):35-6. doi: 10.1007/BF01110955. [PubMed:178120 ]
  3. Wort DJ, Patel KM: Structure of some cyclohexyl compounds as related to their ability to stimulate plant growth. Plant Physiol. 1974 Oct;54(4):656-8. doi: 10.1104/pp.54.4.656. [PubMed:16658947 ]
  4. Unterhalt B, Boschemeyer L: [Cycloalkylsulfamic acids and their salts. V. (author's transl)]. Z Lebensm Unters Forsch. 1976;161(3):275-6. doi: 10.1007/BF01105816. [PubMed:973466 ]
  5. Idris M, Middha D, Rasool SN, Shukla SK, Baggi TR: Determination of cyclamate in urine by derivatized gas chromatography-mass spectrometry. J Pharm Bioallied Sci. 2013 Jan;5(1):44-8. doi: 10.4103/0975-7406.106566. [PubMed:23559823 ]