Hmdb loader

Showing metabocard for (2-Naphthalenyloxy)acetic acid (HMDB0032706)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:18 UTC
Update Date2023-02-21 17:22:35 UTC
HMDB IDHMDB0032706
Secondary Accession Numbers
  • HMDB32706
Metabolite Identification
Common Name(2-Naphthalenyloxy)acetic acid
Description(2-Naphthalenyloxy)acetic acid, also known as beta-naphthoxyacetic acid or 2-NOXA, belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on (2-Naphthalenyloxy)acetic acid.
Structure
Data?1677000155
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)


  Mrv0541 05061306392D          

 15 16  0  0  0  0            999 V2000
   -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 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
    0.0000    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)

HMDB0032706
     RDKit          3D
(2-Naphthalenyloxy)acetic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.0460    2.3110   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    1.2873   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    1.0034    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.3899   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.6991   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.7313   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -1.9864   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.1249    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -1.0160    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -1.0968    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    0.0167    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.2681    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.3789    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.2417    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.3625   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.0835    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.0117   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.0150   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -2.8780   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -3.0944    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -2.0900    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.1151    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    2.1542    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    2.3210    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.3399   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)


  Mrv0541 05061306392D          

 15 16  0  0  0  0            999 V2000
   -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 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
    0.0000    2.4750    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032706

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)

> <INCHI_KEY>
RZCJYMOBWVJQGV-UHFFFAOYSA-N

> <FORMULA>
C12H10O3

> <MOLECULAR_WEIGHT>
202.206

> <EXACT_MASS>
202.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.846158104897576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(naphthalen-2-yloxy)acetic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.2830346153333334

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.998578251451822

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893405077170912

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
55.05600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
NOXA

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)

HMDB0032706
     RDKit          3D
(2-Naphthalenyloxy)acetic acid
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.0460    2.3110   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    1.2873   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    1.0034    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.3899   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.6991   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.7313   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -1.9864   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -2.1249    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -1.0160    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -1.0968    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5410    0.0167    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.2681    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    1.3789    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495    0.2417    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.3625   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854    0.0835    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354    1.0117   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -0.0150   -2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -2.8780   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -3.0944    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -2.0900    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183   -0.1151    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    2.1542    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    2.3210    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.3399   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  6  1  0
 14  9  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7   10   11                                                       
CONECT    8   12   15                                                       
CONECT    9    3    5   10                                                  
CONECT   10    4    7    9                                                  
CONECT   11    6    7   15                                                  
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)

COMPND    HMDB0032706
HETATM    1  O1  UNL     1       4.046   2.311  -0.822  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.364   1.287  -0.556  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.979   1.003   0.746  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.981   0.390  -1.669  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.209  -0.699  -1.307  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.974  -0.731  -0.730  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.414  -1.986  -0.459  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.822  -2.125   0.119  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.564  -1.016   0.458  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.804  -1.097   1.039  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.541   0.017   1.375  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.001   1.268   1.114  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.761   1.379   0.534  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.050   0.242   0.209  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.213   0.363  -0.382  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.085   0.084   1.174  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.535   1.012  -2.474  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.933  -0.015  -2.122  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.981  -2.878  -0.718  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.271  -3.094   0.336  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.192  -2.090   1.227  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.518  -0.115   1.833  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.535   2.154   1.358  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.285   2.321   0.305  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.628   1.340  -0.588  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6
CONECT    6    7    7   15
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   14
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15
CONECT   15   25
END
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SMILES for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)

OC(=O)COC1=CC2=CC=CC=C2C=C1
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INCHI for HMDB0032706 ((2-Naphthalenyloxy)acetic acid)

InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-Naphthyloxy)acetic acidChEBI
(beta-Naphthalenyloxy)acetic acidChEBI
2-Naphthoxyacetic acidChEBI
2-NOXAChEBI
beta-Naphthoxyacetic acidChEBI
beta-Naphthyloxyacetic acidChEBI
NOXAChEBI
O-(2-Naphthyl)glycolic acidChEBI
(2-Naphthyloxy)acetateGenerator
(b-Naphthalenyloxy)acetateGenerator
(b-Naphthalenyloxy)acetic acidGenerator
(beta-Naphthalenyloxy)acetateGenerator
(Β-naphthalenyloxy)acetateGenerator
(Β-naphthalenyloxy)acetic acidGenerator
2-NaphthoxyacetateGenerator
b-NaphthoxyacetateGenerator
b-Naphthoxyacetic acidGenerator
beta-NaphthoxyacetateGenerator
Β-naphthoxyacetateGenerator
Β-naphthoxyacetic acidGenerator
b-NaphthyloxyacetateGenerator
b-Naphthyloxyacetic acidGenerator
beta-NaphthyloxyacetateGenerator
Β-naphthyloxyacetateGenerator
Β-naphthyloxyacetic acidGenerator
O-(2-Naphthyl)glycolateGenerator
(2-Naphthalenyloxy)acetateGenerator
(2-Naphthalenyloxy)-acetic acidHMDB
(2-Naphthloxy)acetic acidHMDB
(2-Naphthoxy)acetic acidHMDB
(2-Naphthyloxy)-acetic acidHMDB
(2-Naphthyloxy)acetic acid, 8ci, bsi, isoHMDB
(b-Naphthyloxy)acetic acidHMDB
(Naphthalen-2-yloxy)acetic acidHMDB
2-(2-Naphthalenyloxy)-acetic acidHMDB
2-Naphthalenoxyacetic acidHMDB
2-Naphthyloxyacetic acidHMDB
BetapalHMDB
BetoksonHMDB
BetoxonHMDB
Glycollic acid 2-naphthyl etherHMDB
Naphthoxyacetic acidHMDB
Naphthyloxyacetic acidHMDB
2-NaphthyloxyacetateHMDB
(2-Naphthalenyloxy)acetic acidChEBI
Chemical FormulaC12H10O3
Average Molecular Weight202.206
Monoisotopic Molecular Weight202.062994186
IUPAC Name2-(naphthalen-2-yloxy)acetic acid
Traditional NameNOXA
CAS Registry Number120-23-0
SMILES
OC(=O)COC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
InChI KeyRZCJYMOBWVJQGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentPhenoxyacetic acid derivatives
Alternative Parents
Substituents
  • Phenoxyacetate
  • Naphthalene
  • Alkyl aryl ether
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point156 °CNot Available
Boiling Point388.73 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility731.3 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.530The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.73ALOGPS
logP2.28ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity55.06 m³·mol⁻¹ChemAxon
Polarizability20.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.66531661259
DarkChem[M-H]-142.9531661259
DeepCCS[M+H]+142.85330932474
DeepCCS[M-H]-140.45730932474
DeepCCS[M-2H]-175.22230932474
DeepCCS[M+Na]+149.79830932474
AllCCS[M+H]+143.632859911
AllCCS[M+H-H2O]+139.432859911
AllCCS[M+NH4]+147.532859911
AllCCS[M+Na]+148.632859911
AllCCS[M-H]-145.832859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-145.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2-Naphthalenyloxy)acetic acidOC(=O)COC1=CC2=CC=CC=C2C=C13452.0Standard polar33892256
(2-Naphthalenyloxy)acetic acidOC(=O)COC1=CC2=CC=CC=C2C=C11823.3Standard non polar33892256
(2-Naphthalenyloxy)acetic acidOC(=O)COC1=CC2=CC=CC=C2C=C11946.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2-Naphthalenyloxy)acetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)COC1=CC=C2C=CC=CC2=C11923.3Semi standard non polar33892256
(2-Naphthalenyloxy)acetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)COC1=CC=C2C=CC=CC2=C12193.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2-Naphthalenyloxy)acetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f96-3920000000-ccdbee21002ca02f42462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Naphthalenyloxy)acetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-05g0-9320000000-646320296a1b280b171c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2-Naphthalenyloxy)acetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-0006-0900000000-61eabcda23b463ad061d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-0006-0900000000-5bbf9a8480a61fb64e032017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-0006-0900000000-06571e3058d2bc21999e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-0006-0900000000-5aba815137bf69b1b1e82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-0006-0900000000-68f706ae6972f25a51222017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-0006-0900000000-ca00c881f5399afe15632017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-014l-0900000000-75f44afa28d921ca5cb12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-014i-0900000000-f041394d8d4d914d34462017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , negative-QTOFsplash10-014i-0900000000-091fbafe7a367e7d11572017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-0a4i-0900000000-2514bcb97b93144445792017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-0a4i-0900000000-24430b46ba77c90bda892017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-0a6r-0900000000-f14611a76141d4eb863f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-0a6r-0900000000-4b7de02a93662ea2ae5e2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-056r-0900000000-5edc07e9bfe1cc861e472017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-056r-0900000000-2234d1a9080af9c9634a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-056r-2900000000-c68a8572916b79c4dbe42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-004i-6900000000-30c42234e0c6eb9227d12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid LC-ESI-QFT , positive-QTOFsplash10-004i-9500000000-9e6ecc182a8f0eb117372017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid 120V, Positive-QTOFsplash10-056r-1900000000-9b817a982147f7bcd1a82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid 10V, Positive-QTOFsplash10-0udi-0190000000-0e40b1466283a809723d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid 20V, Positive-QTOFsplash10-0udi-1690000000-99c9603246b080dc1e9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid 40V, Positive-QTOFsplash10-0006-1900000000-88a3e50fb82bcb75770a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid 10V, Negative-QTOFsplash10-0udi-0190000000-6eb32417b0d0d230e1f22016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid 20V, Negative-QTOFsplash10-0udi-0590000000-5a54312c8400b26cdcc42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2-Naphthalenyloxy)acetic acid 40V, Negative-QTOFsplash10-0006-0900000000-6b6291a472fc515645852016-08-04Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010667
KNApSAcK IDNot Available
Chemspider ID8115
KEGG Compound IDC18750
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8422
PDB IDNot Available
ChEBI ID50397
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1138311
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.. .