EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LDZ85Q395H
EPA CompTox	DTXSID80234629

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LDZ85Q395H

EPA CompTox

DTXSID80234629


InChI Key	JEDQSFKWKKVGLW-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOC(=O)c1c(cccc1)C(=O)OCc1ccccc1
InChI	InChI=1S/C25H32O4/c1-20(2)13-7-4-3-5-12-18-28-24(26)22-16-10-11-17-23(22)25(27)29-19-21-14-8-6-9-15-21/h6,8-11,14-17,20H,3-5,7,12-13,18-19H2,1-2H3

InChI Key

JEDQSFKWKKVGLW-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOC(=O)c1c(cccc1)C(=O)OCc1ccccc1

InChI

InChI=1S/C25H32O4/c1-20(2)13-7-4-3-5-12-18-28-24(26)22-16-10-11-17-23(22)25(27)29-19-21-14-8-6-9-15-21/h6,8-11,14-17,20H,3-5,7,12-13,18-19H2,1-2H3

Property Name	Value
Molecular Formula	C25H32O4
Molecular Weight	396.23
AlogP	6.2
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	52.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H32O4

Molecular Weight

396.23

AlogP

6.2

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

52.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	85409-84-3
NORMAN SUSDAT
FDA SRS	LDZ85Q395H
PubChem	3020703
ChemSpider	2287523.0

Resources

Reference

CAS NUMBER

85409-84-3

NORMAN SUSDAT

FDA SRS

LDZ85Q395H

PubChem

3020703

ChemSpider

2287523.0

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

8-METHYLNONYL PHENYLMETHYL PHTHALATE

Structure

Physicochemical Descriptors

Cross References