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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 97752-20-0, Droloxifene citrate [usan], Droloxifenecitrate, 6km138nw4b, K-060e, Droloxifene citrate (usan)

Molecular Formula

C₃₂H₃₇NO₉

Molecular Weight

579.6 g/mol

InChI Key

GTJXPMSTODOYNP-BTKVJIOYSA-N

FDA UNII

6KM138NW4B

1 2D Structure

Droloxifene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic acid

2.1.2 InChI

InChI=1S/C26H29NO2.C6H8O7/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,28H,4,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;

2.1.3 InChI Key

GTJXPMSTODOYNP-BTKVJIOYSA-N

2.1.4 Canonical SMILES

CCC(=C(C1=CC=C(C=C1)OCCN(C)C)C2=CC(=CC=C2)O)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC(=CC=C2)O)/C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

6KM138NW4B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-hydroxytamoxifen

2. 3-hydroxytamoxifen Citrate

3. Droloxifene

4. Fk 435

5. Fk-435

6. Fk435

7. Meta-hydroxytamoxifen

2.3.2 Depositor-Supplied Synonyms

1. 97752-20-0

2. Droloxifene Citrate [usan]

3. Droloxifenecitrate

4. 6km138nw4b

5. K-060e

6. Droloxifene Citrate (usan)

7. Phenol, 3-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-, (e)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)

8. 3-hydroxytamoxifen Citrate

9. 3-[(e)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;2-hydroxypropane-1,2,3-tricarboxylic Acid

10. Einecs 307-782-5

11. Unii-6km138nw4b

12. Schembl4192

13. (e)-1-(4'-(2-dimethylaminoethoxy)phenyl)-1-(3-hydroxyphenyl)-2-phenylbut-1-ene Citrate

14. (e)-alpha-(p-(2-(dimethylamino)ethoxy)phenyl)-alpha'-ethyl-3-stilbenol Citrate (1:1) (salt)

15. (e)-alpha-(para-(2-(dimethylamino)ethoxy)phenyl)-alpha'-ethyl-3-stilbenol Citrate (iupac)

16. Trans-1-(4-beta-dimethylaminoethoxyphenyl)-1-(3-hydroxyphenyl)-2-phenylbut-1-ene Citrate

17. Chembl2105786

18. Droloxifene Citrate [mi]

19. (e)-(2-(4-(1-(3-hydroxyphenyl)-2-phenylbut-1-enyl)phenoxy)ethyl)dimethylammonium Dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate

20. D03912

21. Q27265061

22. (e)-.alpha.-(p-(2-(dimethylamino)ethoxy)phenyl)-.alpha.'-ethyl-3-stilbenol Citrate (1:1) (salt)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₇NO₉
Molecular Weight	579.6 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	13
Exact Mass	579.24683176 g/mol
Monoisotopic Mass	579.24683176 g/mol
Topological Polar Surface Area	165 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	728
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antioxidants

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

Antineoplastic Agents

Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)

Estrogen Antagonists

Compounds which inhibit or antagonize the action or biosynthesis of estrogenic compounds. (See all compounds classified as Estrogen Antagonists.)

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