EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SM0FE61T7E

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SM0FE61T7E


InChI Key	AKGJIVJDHCUPMI-BDTJSYDRSA-N
Smiles	CCC(CCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C(C)(C)Oc5ccc(Cl)cc5)C(C)C
InChI	InChI=1S/C39H59ClO3/c1-9-27(25(2)3)11-10-26(4)33-18-19-34-32-17-12-28-24-31(20-22-38(28,7)35(32)21-23-39(33,34)8)42-36(41)37(5,6)43-30-15-13-29(40)14-16-30/h12-16,25-27,31-35H,9-11,17-24H2,1-8H3/t26?,27?,31-,32-,33+,34-,35-,38-,39+/m0/s1

InChI Key

AKGJIVJDHCUPMI-BDTJSYDRSA-N

Smiles

CCC(CCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C(C)(C)Oc5ccc(Cl)cc5)C(C)C

InChI

InChI=1S/C39H59ClO3/c1-9-27(25(2)3)11-10-26(4)33-18-19-34-32-17-12-28-24-31(20-22-38(28,7)35(32)21-23-39(33,34)8)42-36(41)37(5,6)43-30-15-13-29(40)14-16-30/h12-16,25-27,31-35H,9-11,17-24H2,1-8H3/t26?,27?,31-,32-,33+,34-,35-,38-,39+/m0/s1

Property Name	Value
Molecular Formula	C39H59Cl1O3
Molecular Weight	610.42
AlogP	11.09
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	35.53
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C39H59Cl1O3

Molecular Weight

610.42

AlogP

11.09

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

35.53

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	55902-94-8
NORMAN SUSDAT
FDA SRS	SM0FE61T7E

Resources

Reference

CAS NUMBER

55902-94-8

NORMAN SUSDAT

FDA SRS

SM0FE61T7E

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

SITOFIBRATE

Structure

Physicochemical Descriptors

Cross References