Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:29:17 UTC

Update Date

2021-09-26 22:55:34 UTC

HMDB ID

HMDB0246469

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Hydroxytoremifene

Description

FT-0670134 belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on FT-0670134. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxytoremifene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxytoremifene 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


  Mrv1652308231923252D          

 30 32  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -1.4289    3.3000    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    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -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
   -2.8579    0.0000    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
   -0.7145    2.0625    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    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  4  0  0  0
 26 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 17  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 18  1  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
M  END

HMDB0246469
     RDKit          3D
4-Hydroxytoremifene
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.6483    1.6596    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    0.2871    1.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779   -0.1907    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -0.5878    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.3553   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -0.5839    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.4581    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.6980    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.5698    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.1970    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.0981   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.1587    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -2.4330    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -3.6456   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -5.0519    0.6272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -0.9692   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -1.7342   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -1.4834   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692   -0.4884   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    0.2972    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    0.0365    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1517   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    2.3298    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    3.5265   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    3.5701   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    4.7996   -2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.3987   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    1.1617   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.0544   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.0810   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    2.3151    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.9219    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.8456    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2469    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.0156    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8496   -1.2988    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -1.6254    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -0.5952   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.1669   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.6431   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.9971    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.7640    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.4540    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -2.5414    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -3.6659   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -3.8086   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.5063   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181   -2.1167   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6321   -0.2980   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    1.0730    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    0.6613    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    2.2568    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    4.4215    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    4.8448   -2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    2.3851   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.2572   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.3487   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1133   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  2  0
 30  7  1  0
 21 16  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END


  Mrv1652308231923252D          

 30 32  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -1.4289    3.3000    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    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
   -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
   -2.8579    0.0000    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
   -0.7145    2.0625    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    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 22 10  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  4  0  0  0
 26 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 17  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 18  1  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246469

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C1=CC=CC=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3

> <INCHI_KEY>
OIUCUUXSMIJSEB-UHFFFAOYSA-N

> <FORMULA>
C26H28ClNO2

> <MOLECULAR_WEIGHT>
421.97

> <EXACT_MASS>
421.1808568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.76567775341017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.611662475024664

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.450574597520465

> <JCHEM_PKA_STRONGEST_BASIC>
8.664271234745947

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
135.3914

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246469
     RDKit          3D
4-Hydroxytoremifene
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.6483    1.6596    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    0.2871    1.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779   -0.1907    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -0.5878    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.3553   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -0.5839    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.4581    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.6980    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.5698    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.1970    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.0981   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.1587    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -2.4330    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -3.6456   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -5.0519    0.6272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -0.9692   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -1.7342   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -1.4834   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692   -0.4884   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    0.2972    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    0.0365    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1517   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    2.3298    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    3.5265   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    3.5701   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    4.7996   -2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.3987   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    1.1617   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.0544   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.0810   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    2.3151    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.9219    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.8456    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2469    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.0156    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8496   -1.2988    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -1.6254    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -0.5952   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.1669   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.6431   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.9971    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.7640    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.4540    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -2.5414    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -3.6659   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -3.8086   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.5063   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181   -2.1167   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6321   -0.2980   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    1.0730    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    0.6613    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    2.2568    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    4.4215    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    4.8448   -2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    2.3851   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.2572   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.3487   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1133   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  2  0
 30  7  1  0
 21 16  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       1.334   6.930   0.000  0.00  0.00          Cl+0
HETATM   28  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   20                                                       
CONECT    7    5   20                                                       
CONECT    8   12   21                                                       
CONECT    9   13   21                                                       
CONECT   10   14   22                                                       
CONECT   11   15   22                                                       
CONECT   12    8   23                                                       
CONECT   13    9   23                                                       
CONECT   14   10   24                                                       
CONECT   15   11   24                                                       
CONECT   16   17   25                                                       
CONECT   17   16   27                                                       
CONECT   18   19   28                                                       
CONECT   19   18   30                                                       
CONECT   20    6    7   25                                                  
CONECT   21    8    9   26                                                  
CONECT   22   10   11   26                                                  
CONECT   23   12   13   29                                                  
CONECT   24   14   15   30                                                  
CONECT   25   16   20   26                                                  
CONECT   26   21   22   25                                                  
CONECT   27   17                                                            
CONECT   28    1    2   18                                                  
CONECT   29   23                                                            
CONECT   30   19   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0246469
HETATM    1  C1  UNL     1       6.648   1.660   0.986  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.500   0.287   1.425  1.00  0.00           N  
HETATM    3  C2  UNL     1       7.778  -0.191   1.921  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.144  -0.588   0.329  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.756  -0.355  -0.204  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.821  -0.584   0.835  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.450  -0.458   0.655  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.568  -0.698   1.665  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.217  -0.570   1.459  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.254  -0.197   0.229  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.664  -0.098  -0.090  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.455  -1.159   0.102  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.963  -2.433   0.617  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.385  -3.646  -0.157  1.00  0.00           C  
HETATM   15 CL1  UNL     1      -1.559  -5.052   0.627  1.00  0.00          CL  
HETATM   16  C13 UNL     1      -3.888  -0.969  -0.161  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.612  -1.734  -1.034  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.978  -1.483  -1.167  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.569  -0.488  -0.435  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.860   0.297   0.451  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.520   0.037   0.570  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.198   1.152  -0.631  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.909   2.330   0.065  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.388   3.526  -0.421  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.145   3.570  -1.580  1.00  0.00           C  
HETATM   26  O2  UNL     1      -3.604   4.800  -2.024  1.00  0.00           O  
HETATM   27  C23 UNL     1      -3.410   2.399  -2.238  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.946   1.162  -1.786  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.641   0.054  -0.816  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.985  -0.081  -0.586  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.246   2.315   1.781  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.709   1.922   0.828  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.104   1.846   0.032  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.633   0.247   1.412  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.816   0.016   3.017  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.850  -1.299   1.820  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.157  -1.625   0.774  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.911  -0.595  -0.461  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.555  -1.167  -0.958  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.604   0.643  -0.608  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.950  -0.997   2.651  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.484  -0.764   2.273  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.843  -2.454   0.619  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.340  -2.541   1.679  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.106  -3.666  -1.209  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.490  -3.809  -0.012  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.149  -2.506  -1.650  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.518  -2.117  -1.873  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.632  -0.298  -0.547  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.369   1.073   1.006  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.952   0.661   1.280  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.316   2.257   0.964  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.155   4.421   0.128  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.166   4.845  -2.879  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.995   2.385  -3.149  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.162   0.257  -2.343  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.261   0.349  -1.775  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.677   0.113  -1.405  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4
CONECT    3   34   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7
CONECT    7    8    8   30
CONECT    8    9   41
CONECT    9   10   10   42
CONECT   10   11   29
CONECT   11   12   12   22
CONECT   12   13   16
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   16   17   17   21
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   51
CONECT   22   23   23   28
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26   27
CONECT   26   54
CONECT   27   28   28   55
CONECT   28   56
CONECT   29   30   30   57
CONECT   30   58
END

HMDB0246469
     RDKit          3D
4-Hydroxytoremifene
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.6483    1.6596    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    0.2871    1.4253 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7779   -0.1907    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -0.5878    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.3553   -0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -0.5839    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -0.4581    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.6980    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172   -0.5698    1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.1970    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.0981   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -1.1587    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -2.4330    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -3.6456   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -5.0519    0.6272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8879   -0.9692   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -1.7342   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9777   -1.4834   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692   -0.4884   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601    0.2972    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205    0.0365    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    1.1517   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    2.3298    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    3.5265   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    3.5701   -1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    4.7996   -2.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.3987   -2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460    1.1617   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.0544   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.0810   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    2.3151    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.9219    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    1.8456    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2469    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.0156    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8496   -1.2988    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -1.6254    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112   -0.5952   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -1.1669   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.6431   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -0.9971    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843   -0.7640    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -2.4540    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -2.5414    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056   -3.6659   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -3.8086   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -2.5063   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5181   -2.1167   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6321   -0.2980   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3694    1.0730    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    0.6613    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    2.2568    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    4.4215    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657    4.8448   -2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9954    2.3851   -3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    0.2572   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    0.3487   -1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775    0.1133   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 10 29  1  0
 29 30  2  0
 30  7  1  0
 21 16  1  0
 28 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  8 41  1  0
  9 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈ClNO₂

Average Molecular Weight

421.97

Monoisotopic Molecular Weight

421.1808568

IUPAC Name

4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol

Traditional Name

4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol

CAS Registry Number

Not Available

SMILES

CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C1=CC=CC=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3

InChI Key

OIUCUUXSMIJSEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Diphenylmethane
Phenol ether
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Ether
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Alkyl halide
Organic oxygen compound
Alkyl chloride
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)

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	5.77	ALOGPS
logP	5.61	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	8.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	135.39 m³·mol⁻¹	ChemAxon
Polarizability	47.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.598	30932474
DeepCCS	[M-H]-	201.118	30932474
DeepCCS	[M-2H]-	235.531	30932474
DeepCCS	[M+Na]+	210.859	30932474
AllCCS	[M+H]+	203.5	32859911
AllCCS	[M+H-H2O]+	200.9	32859911
AllCCS	[M+NH4]+	205.8	32859911
AllCCS	[M+Na]+	206.5	32859911
AllCCS	[M-H]-	199.1	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxytoremifene	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C1=CC=CC=C1)C1=CC=C(O)C=C1	4430.9	Standard polar	33892256
4-Hydroxytoremifene	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C1=CC=CC=C1)C1=CC=C(O)C=C1	3030.1	Standard non polar	33892256
4-Hydroxytoremifene	CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C1=CC=CC=C1)C1=CC=C(O)C=C1	3309.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-9002400000-293a13d1fc193cd5de36	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9024000000-48c3d3633800dc27c6f8	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-chloro-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl)phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 10V, Positive-QTOF	splash10-00di-2226900000-4e94d8c1c644d99aa00e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 20V, Positive-QTOF	splash10-00di-9223100000-4550337023fe66ac1483	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 40V, Positive-QTOF	splash10-05fr-9172000000-2588dc3ac473a4163ba6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 10V, Negative-QTOF	splash10-00di-1003900000-45ca1c888345f9bccf8f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 20V, Negative-QTOF	splash10-007k-2009300000-5ba23d899454f7c71a85	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 40V, Negative-QTOF	splash10-0002-4129000000-75600054af4df56e70ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 10V, Negative-QTOF	splash10-00di-0001900000-ed4bd222228aa1ca7ecd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 20V, Negative-QTOF	splash10-001i-9001000000-002ee5a4cc375cc7ac11	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 40V, Negative-QTOF	splash10-03di-0019000000-ca6a3e7af6299c3a0ed3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 10V, Positive-QTOF	splash10-00di-0000900000-edcbcd535f28e73c37b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 20V, Positive-QTOF	splash10-00di-6059800000-24f2625f8070d6693ecb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxytoremifene 40V, Positive-QTOF	splash10-00di-9331000000-e2d20f9e2bfcba0703ce	2021-09-24	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

74854220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119169

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-Hydroxytoremifene (HMDB0246469)

MOL for HMDB0246469 (4-Hydroxytoremifene)

3D MOL for HMDB0246469 (4-Hydroxytoremifene)

3D SDF for HMDB0246469 (4-Hydroxytoremifene)

3D-SDF for HMDB0246469 (4-Hydroxytoremifene)

PDB for HMDB0246469 (4-Hydroxytoremifene)

3D PDB for HMDB0246469 (4-Hydroxytoremifene)

SMILES for HMDB0246469 (4-Hydroxytoremifene)

INCHI for HMDB0246469 (4-Hydroxytoremifene)

Structure for HMDB0246469 (4-Hydroxytoremifene)

3D Structure for HMDB0246469 (4-Hydroxytoremifene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra