EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V4L42AY4XZ
EPA CompTox	DTXSID20234623

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V4L42AY4XZ

EPA CompTox

DTXSID20234623


InChI Key	IPPGURVEOVWSRH-UHFFFAOYSA-N
Smiles	O=C(OCCCC1CCCCC1)c1c(cccc1)C(=O)OCCCC1CCCCC1
InChI	InChI=1S/C26H38O4/c27-25(29-19-9-15-21-11-3-1-4-12-21)23-17-7-8-18-24(23)26(28)30-20-10-16-22-13-5-2-6-14-22/h7-8,17-18,21-22H,1-6,9-16,19-20H2

InChI Key

IPPGURVEOVWSRH-UHFFFAOYSA-N

Smiles

O=C(OCCCC1CCCCC1)c1c(cccc1)C(=O)OCCCC1CCCCC1

InChI

InChI=1S/C26H38O4/c27-25(29-19-9-15-21-11-3-1-4-12-21)23-17-7-8-18-24(23)26(28)30-20-10-16-22-13-5-2-6-14-22/h7-8,17-18,21-22H,1-6,9-16,19-20H2

Property Name	Value
Molecular Formula	C26H38O4
Molecular Weight	414.28
AlogP	6.72
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H38O4

Molecular Weight

414.28

AlogP

6.72

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	85409-67-2
NORMAN SUSDAT
FDA SRS	V4L42AY4XZ
PubChem	3020699
ChemSpider	2287519.0

Resources

Reference

CAS NUMBER

85409-67-2

NORMAN SUSDAT

FDA SRS

V4L42AY4XZ

PubChem

3020699

ChemSpider

2287519.0

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

BIS(3-CYCLOHEXYLPROPYL) PHTHALATE

Structure

Physicochemical Descriptors

Cross References