EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2W6ATR00KI

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2W6ATR00KI


InChI Key	VPRFDABTJNLKKR-XHZSPPMBSA-N
Smiles	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(C)c(C)c2O1
InChI	InChI=1S/C39H59ClO4/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-39(10)25-23-34-31(7)35(29(5)30(6)36(34)44-39)42-37(41)38(8,9)43-33-21-19-32(40)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3/t27-,28-,39-/m1/s1

InChI Key

VPRFDABTJNLKKR-XHZSPPMBSA-N

Smiles

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C(C)(C)Oc3ccc(Cl)cc3)c(C)c(C)c2O1

InChI

InChI=1S/C39H59ClO4/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-39(10)25-23-34-31(7)35(29(5)30(6)36(34)44-39)42-37(41)38(8,9)43-33-21-19-32(40)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3/t27-,28-,39-/m1/s1

Property Name	Value
Molecular Formula	C39H59Cl1O4
Molecular Weight	626.41
AlogP	11.55
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	44.76
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C39H59Cl1O4

Molecular Weight

626.41

AlogP

11.55

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

44.76

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	50465-39-9
NORMAN SUSDAT
FDA SRS	2W6ATR00KI

Resources

Reference

CAS NUMBER

50465-39-9

NORMAN SUSDAT

FDA SRS

2W6ATR00KI

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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