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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:36 UTC

HMDB ID

HMDB0014414

Secondary Accession Numbers

HMDB14414

Metabolite Identification

Common Name

Chlorotrianisene

Description

Chlorotrianisene is only found in individuals that have used or taken this drug. It is a powerful synthetic, non-steroidal estrogen.Chlorotrianisene binds to the estrogen receptor on various estrogen receptor bearing cells. Target cells include cells in the female reproductive tract, the mammary gland, the hypothalamus, and the pituitary. Estrogens increase the hepatic synthesis of sex hormone binding globulin (SHBG), thyroid-binding globulin (TBG), and other serum proteins and suppress follicle-stimulating hormone (FSH) from the anterior pituitary.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

269
  Mrv0541 02231214332D          

 27 29  0  0  0  0            999 V2000
    1.6500   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0014414
     RDKit          3D
Chlorotrianisene
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.8708   -2.4356   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -1.3458    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.6989   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.3778    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    1.0570    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.7039   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    1.4826   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.2316   -0.2480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    0.8786   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    1.7279   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    2.6990    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    3.5795    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    3.5626   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    4.4775   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    5.4135    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.6328   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.7319   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.5604   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -1.3735   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.7553   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.3542    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -4.7105    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -5.5138    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -2.5428    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.1934    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -0.3561   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.0355   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2796   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -3.3677   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -2.4504   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    0.6659    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.8805    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    2.7316    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    4.3090    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263    5.9009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    6.1428    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    4.9206    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822    2.5909   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.0576   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.9742   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -3.3379   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -5.2387    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -5.5596    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -6.5505    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -3.0245    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -0.5579    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.6577   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.8816   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17 10  1  0
 25 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

269
  Mrv0541 02231214332D          

 27 29  0  0  0  0            999 V2000
    1.6500   -0.2063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014414

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3

> <INCHI_KEY>
BFPSDSIWYFKGBC-UHFFFAOYSA-N

> <FORMULA>
C23H21ClO3

> <MOLECULAR_WEIGHT>
380.864

> <EXACT_MASS>
380.117922245

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.6042539099155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
5.427334731

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35168051124204

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
119.17130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorotrianisene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014414
     RDKit          3D
Chlorotrianisene
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.8708   -2.4356   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -1.3458    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.6989   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.3778    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    1.0570    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.7039   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    1.4826   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.2316   -0.2480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    0.8786   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    1.7279   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    2.6990    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    3.5795    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    3.5626   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    4.4775   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    5.4135    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.6328   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.7319   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.5604   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -1.3735   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.7553   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.3542    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -4.7105    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -5.5138    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -2.5428    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.1934    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -0.3561   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.0355   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2796   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -3.3677   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -2.4504   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    0.6659    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.8805    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    2.7316    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    4.3090    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263    5.9009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    6.1428    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    4.9206    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822    2.5909   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.0576   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.9742   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -3.3379   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -5.2387    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -5.5596    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -6.5505    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -3.0245    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -0.5579    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.6577   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.8816   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17 10  1  0
 25 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 269                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080  -0.385   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0      11.082   2.695   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.748  -6.545   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   6.545   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.748  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.748  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.414  -2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081  -4.235   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748   2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.748   1.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.748  -5.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080   4.235   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.748   4.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.414   5.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.416   1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414  -7.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080   7.315   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   20   25                                                       
CONECT    3   21   26                                                       
CONECT    4   24   27                                                       
CONECT    5    6    7    8                                                  
CONECT    6    5   10   12                                                  
CONECT    7    5   11   13                                                  
CONECT    8    1    5    9                                                  
CONECT    9    8   18   19                                                  
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    6   16                                                       
CONECT   13    7   17                                                       
CONECT   14   10   20                                                       
CONECT   15   11   21                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18    9   22                                                       
CONECT   19    9   23                                                       
CONECT   20    2   14   16                                                  
CONECT   21    3   15   17                                                  
CONECT   22   18   24                                                       
CONECT   23   19   24                                                       
CONECT   24    4   22   23                                                  
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0014414
HETATM    1  C1  UNL     1       5.871  -2.436  -0.749  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.535  -1.346   0.063  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.347  -0.699  -0.052  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.074   0.378   0.785  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.890   1.057   0.703  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.916   0.704  -0.214  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.659   1.483  -0.288  1.00  0.00           C  
HETATM    8 CL1  UNL     1       0.837   3.232  -0.248  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -0.512   0.879  -0.384  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.672   1.728  -0.452  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.800   2.699   0.573  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.849   3.580   0.602  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.838   3.563  -0.374  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.883   4.477  -0.299  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.924   5.414   0.772  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.732   2.633  -1.371  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.655   1.732  -1.397  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.613  -0.560  -0.279  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.287  -1.374  -1.138  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.367  -2.755  -0.898  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.783  -3.354   0.191  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.924  -4.710   0.330  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.419  -5.514   1.361  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.103  -2.543   1.055  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.013  -1.193   0.842  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.173  -0.356  -1.044  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.371  -1.036  -0.954  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.515  -2.280  -1.781  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.489  -3.368  -0.278  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.990  -2.450  -0.801  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.843   0.666   1.522  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.732   1.880   1.372  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.051   2.732   1.347  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.915   4.309   1.399  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.926   5.901   0.699  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.093   6.143   0.702  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.885   4.921   1.751  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.482   2.591  -2.146  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.655   1.058  -2.223  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.765  -0.974  -2.040  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.932  -3.338  -1.641  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.886  -5.239   2.351  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.665  -5.560   1.446  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.795  -6.551   1.164  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.358  -3.024   1.919  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.515  -0.558   1.515  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.431  -0.658  -1.777  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.547  -1.882  -1.638  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   26
CONECT    7    8    9    9
CONECT    9   10   18
CONECT   10   11   11   17
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   16
CONECT   14   15
CONECT   15   35   36   37
CONECT   16   17   17   38
CONECT   17   39
CONECT   18   19   19   25
CONECT   19   20   40
CONECT   20   21   21   41
CONECT   21   22   24
CONECT   22   23
CONECT   23   42   43   44
CONECT   24   25   25   45
CONECT   25   46
CONECT   26   27   27   47
CONECT   27   48
END

HMDB0014414
     RDKit          3D
Chlorotrianisene
 48 50  0  0  0  0  0  0  0  0999 V2000
    5.8708   -2.4356   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -1.3458    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.6989   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.3778    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    1.0570    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.7039   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    1.4826   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.2316   -0.2480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119    0.8786   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722    1.7279   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    2.6990    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8491    3.5795    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    3.5626   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    4.4775   -0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9243    5.4135    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.6328   -1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    1.7319   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -0.5604   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -1.3735   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -2.7553   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -3.3542    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244   -4.7105    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4188   -5.5138    1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -2.5428    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -1.1934    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1732   -0.3561   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -1.0355   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151   -2.2796   -1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -3.3677   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896   -2.4504   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    0.6659    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.8805    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511    2.7316    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    4.3090    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263    5.9009    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930    6.1428    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    4.9206    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822    2.5909   -2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.0576   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.9742   -2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -3.3379   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -5.2387    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -5.5596    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -6.5505    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -3.0245    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -0.5579    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.6577   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.8816   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 27  3  1  0
 17 10  1  0
 25 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 11 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chloortrianisestrol	ChEBI
Chlorestrolo	ChEBI
Chlorotrianisenum	ChEBI
Chlorotrianisine	ChEBI
Chlorotrianizen	ChEBI
Chlortrianisen	ChEBI
Chlortrianisestrol	ChEBI
Chlortrianisoestrolum	ChEBI
Chlortrianizen	ChEBI
Clorotrianiseno	ChEBI
TACE	Kegg
Chlortrianisene	HMDB
Chlortrianisenum	HMDB

Chemical Formula

C₂₃H₂₁ClO₃

Average Molecular Weight

380.864

Monoisotopic Molecular Weight

380.117922245

IUPAC Name

1-[1-chloro-2,2-bis(4-methoxyphenyl)ethenyl]-4-methoxybenzene

Traditional Name

chlorotrianisene

CAS Registry Number

569-57-3

SMILES

COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3

InChI Key

BFPSDSIWYFKGBC-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
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Chloroalkene
Haloalkene
Ether
Vinyl halide
Vinyl chloride
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

chloroalkene (CHEBI:3641 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014414)
Membrane (HMDB: HMDB0014414)

Source

Exogenous

Exogenous (HMDB: HMDB0014414)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	115 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0002 g/L	Not Available
LogP	6.4	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	5.95	ALOGPS
logP	5.43	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.17 m³·mol⁻¹	ChemAxon
Polarizability	41.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	191.356	30932474
DeepCCS	[M-H]-	188.998	30932474
DeepCCS	[M-2H]-	223.2	30932474
DeepCCS	[M+Na]+	198.428	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	187.3	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorotrianisene	COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1	4487.9	Standard polar	33892256
Chlorotrianisene	COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1	3085.8	Standard non polar	33892256
Chlorotrianisene	COC1=CC=C(C=C1)C(Cl)=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1	3114.0	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 - Chlorotrianisene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00p1-0149000000-13ed744e89313692e56d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorotrianisene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorotrianisene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chlorotrianisene LC-ESI-qTof , Positive-QTOF	splash10-0udi-3900000000-f12188734d2d15075e1a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chlorotrianisene , positive-QTOF	splash10-0012-1495000000-9f658a59776206767e09	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 10V, Positive-QTOF	splash10-001i-0009000000-be4271b6e19a1b13adf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 20V, Positive-QTOF	splash10-001i-0009000000-7b589a415fcb543956f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 40V, Positive-QTOF	splash10-0uk9-1029000000-ff4c7067465507a37f16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 10V, Negative-QTOF	splash10-004i-0009000000-6015a236cb70e1e039be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 20V, Negative-QTOF	splash10-004i-0009000000-dcba52e7b835de4e3c35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 40V, Negative-QTOF	splash10-00r2-1019000000-3a45e45db259e4ec3ec2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 10V, Negative-QTOF	splash10-004i-0009000000-227ef4ce22c713513681	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 20V, Negative-QTOF	splash10-003r-9007000000-8be37b9c355ad83aa773	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 40V, Negative-QTOF	splash10-001i-9033000000-47370036c76681ebf7ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 10V, Positive-QTOF	splash10-001i-0009000000-4593fdf08237350f3107	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 20V, Positive-QTOF	splash10-001i-0319000000-d2744fc9f6e8ad8e20bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorotrianisene 40V, Positive-QTOF	splash10-004i-0944000000-01b58af46de263078186	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00269	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00269	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00269

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Chlorotrianisene

METLIN ID

Not Available

PubChem Compound

11289

PDB ID

Not Available

ChEBI ID

3641

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

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 19A1

General function:: Involved in monooxygenase activity
Specific function:: Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:: CYP19A1
Uniprot ID:: P11511
Molecular weight:: 57882.48

References

Adashi EY, Hsueh AJ: Estrogens augment the stimulation of ovarian aromatase activity by follicle-stimulating hormone in cultured rat granulosa cells. J Biol Chem. 1982 Jun 10;257(11):6077-83. [PubMed:6804461 ]

Enzyme Details

2. Estrogen receptor

General function:: Involved in sequence-specific DNA binding transcription factor activity
Specific function:: Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Can activate the transcriptional activity of TFF1
Gene Name:: ESR1
Uniprot ID:: P03372
Molecular weight:: 66215.4

References

Kupfer D, Bulger WH: Inactivation of the uterine estrogen receptor binding of estradiol during P-450 catalyzed metabolism of chlorotrianisene (TACE). Speculation that TACE antiestrogenic activity involves covalent binding to the estrogen receptor. FEBS Lett. 1990 Feb 12;261(1):59-62. [PubMed:2307235 ]
Jordan VC, Gosden B: Inhibition of the uterotropic activity of estrogens and antiestrogens by the short acting antiestrogen LY117018. Endocrinology. 1983 Aug;113(2):463-8. [PubMed:6872937 ]
Wang JY, Xu BH, Tian LJ, Wang Y: [Clinical characteristics and potential prognostic factors of breast cancer patients with liver metastases]. Zhonghua Zhong Liu Za Zhi. 2006 Aug;28(8):612-6. [PubMed:17236558 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Chlorotrianisene (HMDB0014414)

MOL for HMDB0014414 (Chlorotrianisene)

3D MOL for HMDB0014414 (Chlorotrianisene)

3D SDF for HMDB0014414 (Chlorotrianisene)

3D-SDF for HMDB0014414 (Chlorotrianisene)

PDB for HMDB0014414 (Chlorotrianisene)

3D PDB for HMDB0014414 (Chlorotrianisene)

SMILES for HMDB0014414 (Chlorotrianisene)

INCHI for HMDB0014414 (Chlorotrianisene)

Structure for HMDB0014414 (Chlorotrianisene)

3D Structure for HMDB0014414 (Chlorotrianisene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References