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Technical details about Desvenlafaxine Fumarate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: O-desmethylvenlafaxine fumarate, 93414-04-1, Atx24e9m6l, (e)-but-2-enedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol, Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, (e)-2-butenedioate (1:1) (salt), Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, (2e)-2-butenedioate (1:1) (salt)
Molecular Formula
C20H29NO6
Molecular Weight
379.4  g/mol
InChI Key
SQTJDJZCPOSWSC-WLHGVMLRSA-N
FDA UNII
ATX24E9M6L

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(E)-but-2-enedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
2.1.2 InChI
InChI=1S/C16H25NO2.C4H4O4/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
2.1.3 InChI Key
SQTJDJZCPOSWSC-WLHGVMLRSA-N
2.1.4 Canonical SMILES
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(=CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(=C/C(=O)O)\C(=O)O
2.2 Other Identifiers
2.2.1 UNII
ATX24E9M6L
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. O-desmethylvenlafaxine Fumarate

2. 93414-04-1

3. Atx24e9m6l

4. (e)-but-2-enedioic Acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

5. Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, (e)-2-butenedioate (1:1) (salt)

6. Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, (2e)-2-butenedioate (1:1) (salt)

7. Unii-atx24e9m6l

8. Schembl521350

9. Schembl3400998

10. Dtxsid901027852

11. Desvenlafaxine Fumarate [usp-rs]

12. Desvenlafaxine Fumarate [who-dd]

13. Desvenlafaxine Fumarate [orange Book]

14. Desvenlafaxine Fumarate Anhydrous [mi]

15. Desvenlafaxine Fumarate [usp Monograph]

16. Q27274120

17. Phenol, 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)-, (2z)-2-butenedioate (1:1)

2.4 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 379.4 g/mol
Molecular Formula C20H29NO6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass379.19948764 g/mol
Monoisotopic Mass379.19948764 g/mol
Topological Polar Surface Area118 Ų
Heavy Atom Count27
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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