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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:17:24 UTC

Update Date

2021-09-26 23:11:24 UTC

HMDB ID

HMDB0256035

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(Dodecylamino)Phenol

Description

4-(Dodecylamino)Phenol belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. Based on a literature review very few articles have been published on 4-(Dodecylamino)Phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(dodecylamino)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Dodecylamino)Phenol 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

HMDB0256035
     RDKit          3D
4-(Dodecylamino)Phenol
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.8175    0.5700   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -0.4959   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362    0.1745   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.7572    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.0091    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.1621    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.7448    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.2277    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.6913    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.4468    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.0834   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.0803    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.5480   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159   -0.7087   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -1.1659   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -0.3984   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    0.8474   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    1.5995   -1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    1.3188   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    0.5475   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.1911   -2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    0.8911   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    1.4374   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260   -1.2952   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -0.8471   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    0.9967   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    0.5897    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -1.6073    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -1.1882    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    0.3535    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.6889    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.9314    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.5937    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    1.6285    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.2256   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.1611    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.1534    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -1.2761   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.3648    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.1941   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.9241    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -0.5769   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.8013   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -1.9124    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.5290    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -2.5617   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -2.1328   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.7535   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.5231   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.2970    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.9176    0.6781 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  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
M  END


  Mrv1652309112118172D          

 20 20  0  0  0  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256035

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCNC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-16-19-17-12-14-18(20)15-13-17/h12-15,19-20H,2-11,16H2,1H3

> <INCHI_KEY>
UFCRKZJPBDDMSF-UHFFFAOYSA-N

> <FORMULA>
C18H31NO

> <MOLECULAR_WEIGHT>
277.452

> <EXACT_MASS>
277.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58635174605854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dodecylamino)phenol

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
6.022906956333333

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.355566525215174

> <JCHEM_PKA_STRONGEST_BASIC>
6.185979021812095

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
88.91430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dodecylamino)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256035
     RDKit          3D
4-(Dodecylamino)Phenol
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.8175    0.5700   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -0.4959   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362    0.1745   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.7572    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.0091    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.1621    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.7448    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.2277    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.6913    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.4468    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.0834   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.0803    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.5480   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159   -0.7087   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -1.1659   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -0.3984   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    0.8474   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    1.5995   -1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    1.3188   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    0.5475   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.1911   -2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    0.8911   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    1.4374   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260   -1.2952   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -0.8471   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    0.9967   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    0.5897    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -1.6073    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -1.1882    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    0.3535    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.6889    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.9314    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.5937    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    1.6285    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.2256   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.1611    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.1534    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -1.2761   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.3648    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.1941   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.9241    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -0.5769   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.8013   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -1.9124    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.5290    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -2.5617   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -2.1328   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.7535   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.5231   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.2970    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.9176    0.6781 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  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.339 -13.860   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    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   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0256035
HETATM    1  C1  UNL     1      -6.818   0.570  -2.021  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.021  -0.496  -1.286  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.436   0.174  -0.058  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.620  -0.757   0.771  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.087  -0.009   1.972  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.214   1.162   1.620  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.004   0.745   0.809  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.186  -0.228   1.603  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.052  -0.691   0.848  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.967   0.447   0.502  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.165  -0.083  -0.253  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.979  -1.080   0.524  1.00  0.00           C  
HETATM   13  N1  UNL     1       4.124  -1.548  -0.228  1.00  0.00           N  
HETATM   14  C13 UNL     1       5.216  -0.709  -0.566  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.170  -1.166  -1.478  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.256  -0.398  -1.831  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.445   0.847  -1.300  1.00  0.00           C  
HETATM   18  O1  UNL     1       8.530   1.599  -1.660  1.00  0.00           O  
HETATM   19  C17 UNL     1       6.523   1.319  -0.402  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.431   0.548  -0.047  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.221   0.191  -2.980  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.632   0.891  -1.322  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.147   1.437  -2.143  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.726  -1.295  -0.996  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.243  -0.847  -1.984  1.00  0.00           H  
HETATM   26  H6  UNL     1      -4.781   0.997  -0.417  1.00  0.00           H  
HETATM   27  H7  UNL     1      -6.265   0.590   0.530  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.214  -1.607   1.173  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.831  -1.188   0.154  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.942   0.354   2.620  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.524  -0.689   2.673  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.807   1.931   1.077  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.857   1.594   2.605  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.444   1.628   0.451  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.389   0.226  -0.103  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.812  -1.161   1.711  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.882   0.153   2.586  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.240  -1.276  -0.059  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.590  -1.365   1.574  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.432   1.194  -0.138  1.00  0.00           H  
HETATM   41  H21 UNL     1       1.278   0.924   1.458  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.795  -0.577  -1.211  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.730   0.801  -0.590  1.00  0.00           H  
HETATM   44  H24 UNL     1       2.378  -1.912   0.921  1.00  0.00           H  
HETATM   45  H25 UNL     1       3.352  -0.529   1.436  1.00  0.00           H  
HETATM   46  H26 UNL     1       4.122  -2.562  -0.525  1.00  0.00           H  
HETATM   47  H27 UNL     1       6.055  -2.133  -1.913  1.00  0.00           H  
HETATM   48  H28 UNL     1       7.999  -0.754  -2.541  1.00  0.00           H  
HETATM   49  H29 UNL     1       9.396   1.523  -1.129  1.00  0.00           H  
HETATM   50  H30 UNL     1       6.664   2.297   0.020  1.00  0.00           H  
HETATM   51  H31 UNL     1       4.697   0.918   0.678  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46
CONECT   14   15   15   20
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18   19
CONECT   18   49
CONECT   19   20   20   50
CONECT   20   51
END

HMDB0256035
     RDKit          3D
4-(Dodecylamino)Phenol
 51 51  0  0  0  0  0  0  0  0999 V2000
   -6.8175    0.5700   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211   -0.4959   -1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362    0.1745   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.7572    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -0.0091    1.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.1621    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039    0.7448    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.2277    1.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.6913    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    0.4468    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.0834   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786   -1.0803    0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -1.5480   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2159   -0.7087   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -1.1659   -1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561   -0.3984   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    0.8474   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    1.5995   -1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    1.3188   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    0.5475   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.1911   -2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6322    0.8911   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1465    1.4374   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260   -1.2952   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -0.8471   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    0.9967   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2653    0.5897    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140   -1.6073    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -1.1882    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    0.3535    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.6889    2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    1.9314    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    1.5937    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    1.6285    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    0.2256   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.1611    1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823    0.1534    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -1.2761   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -1.3648    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.1941   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    0.9241    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -0.5769   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.8013   -0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775   -1.9124    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.5290    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -2.5617   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -2.1328   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.7535   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.5231   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.2970    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    0.9176    0.6781 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  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Dodecylaminophenol	HMDB
p-Dodecylaminophenol	HMDB

Chemical Formula

C₁₈H₃₁NO

Average Molecular Weight

277.452

Monoisotopic Molecular Weight

277.240564622

IUPAC Name

4-(dodecylamino)phenol

Traditional Name

4-(dodecylamino)phenol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCNC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-16-19-17-12-14-18(20)15-13-17/h12-15,19-20H,2-11,16H2,1H3

InChI Key

UFCRKZJPBDDMSF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Phenylalkylamines

Alternative Parents

Substituents

P-aminophenol
Phenylalkylamine
Aniline or substituted anilines
Aminophenol
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary amine
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.13	ALOGPS
logP	6.02	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.36	ChemAxon
pKa (Strongest Basic)	6.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	32.26 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	88.91 m³·mol⁻¹	ChemAxon
Polarizability	36.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.702	30932474
DeepCCS	[M-H]-	170.249	30932474
DeepCCS	[M-2H]-	206.362	30932474
DeepCCS	[M+Na]+	182.46	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Dodecylamino)Phenol	CCCCCCCCCCCCNC1=CC=C(O)C=C1	3272.3	Standard polar	33892256
4-(Dodecylamino)Phenol	CCCCCCCCCCCCNC1=CC=C(O)C=C1	2437.1	Standard non polar	33892256
4-(Dodecylamino)Phenol	CCCCCCCCCCCCNC1=CC=C(O)C=C1	2483.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Dodecylamino)Phenol,2TMS,isomer #1	CCCCCCCCCCCCN(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2523.7	Semi standard non polar	33892256
4-(Dodecylamino)Phenol,2TMS,isomer #1	CCCCCCCCCCCCN(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2538.1	Standard non polar	33892256
4-(Dodecylamino)Phenol,2TMS,isomer #1	CCCCCCCCCCCCN(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2485.8	Standard polar	33892256
4-(Dodecylamino)Phenol,2TBDMS,isomer #1	CCCCCCCCCCCCN(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2998.1	Semi standard non polar	33892256
4-(Dodecylamino)Phenol,2TBDMS,isomer #1	CCCCCCCCCCCCN(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2869.6	Standard non polar	33892256
4-(Dodecylamino)Phenol,2TBDMS,isomer #1	CCCCCCCCCCCCN(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	2723.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dodecylamino)Phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5910000000-7a9097eb14be81c9551b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dodecylamino)Phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dodecylamino)Phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dodecylamino)Phenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dodecylamino)Phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Dodecylamino)Phenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13171839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16043298

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 4-(Dodecylamino)Phenol (HMDB0256035)

MOL for HMDB0256035 (4-(Dodecylamino)Phenol)

3D MOL for HMDB0256035 (4-(Dodecylamino)Phenol)

3D SDF for HMDB0256035 (4-(Dodecylamino)Phenol)

3D-SDF for HMDB0256035 (4-(Dodecylamino)Phenol)

PDB for HMDB0256035 (4-(Dodecylamino)Phenol)

3D PDB for HMDB0256035 (4-(Dodecylamino)Phenol)

SMILES for HMDB0256035 (4-(Dodecylamino)Phenol)

INCHI for HMDB0256035 (4-(Dodecylamino)Phenol)

Structure for HMDB0256035 (4-(Dodecylamino)Phenol)

3D Structure for HMDB0256035 (4-(Dodecylamino)Phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra