EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OL7KC2O3OT
EPA CompTox	DTXSID1022891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OL7KC2O3OT

EPA CompTox

DTXSID1022891


InChI Key	AHBKIEXBQNRDNL-FVCOMRFXSA-N
Smiles	CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1C3CCC4=CC(=O)CCC4(C)[C@H]3CCC21C)c1ccccc1
InChI	InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23-,24-,25+,26+,27-,28-,29+/m0/s1

InChI Key

AHBKIEXBQNRDNL-FVCOMRFXSA-N

Smiles

CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1C3CCC4=CC(=O)CCC4(C)[C@H]3CCC21C)c1ccccc1

InChI

InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23-,24-,25+,26+,27-,28-,29+/m0/s1

Property Name	Value
Molecular Formula	C29H36O4
Molecular Weight	448.26
AlogP	5.74
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.6
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C29H36O4

Molecular Weight

448.26

AlogP

5.74

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.6

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	24356-94-3
NORMAN SUSDAT
FDA SRS	OL7KC2O3OT
ChemSpider	29967.0

Resources

Reference

CAS NUMBER

24356-94-3

NORMAN SUSDAT

FDA SRS

OL7KC2O3OT

ChemSpider

29967.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DELADROXONE

Structure

Physicochemical Descriptors

Cross References