EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80242289

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80242289


InChI Key	IKSMHHLEDXGDIF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C
InChI	InChI=1S/C29H48O4/c1-4-5-6-7-8-10-13-18-23-32-28(30)26-21-16-17-22-27(26)29(31)33-24-19-14-11-9-12-15-20-25(2)3/h16-17,21-22,25H,4-15,18-20,23-24H2,1-3H3

InChI Key

IKSMHHLEDXGDIF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC(C)C

InChI

InChI=1S/C29H48O4/c1-4-5-6-7-8-10-13-18-23-32-28(30)26-21-16-17-22-27(26)29(31)33-24-19-14-11-9-12-15-20-25(2)3/h16-17,21-22,25H,4-15,18-20,23-24H2,1-3H3

Property Name	Value
Molecular Formula	C29H48O4
Molecular Weight	460.36
AlogP	8.53
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	20.0
Polar Surface Area	52.6
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C29H48O4

Molecular Weight

460.36

AlogP

8.53

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

20.0

Polar Surface Area

52.6

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	96507-80-1
NORMAN SUSDAT
PubChem	44150117
ChemSpider	34996966.0

Resources

Reference

CAS NUMBER

96507-80-1

NORMAN SUSDAT

PubChem

44150117

ChemSpider

34996966.0

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

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Structure

Physicochemical Descriptors

Cross References