EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10180246

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10180246


InChI Key	NECICMYQQDSCJO-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1ccccc1OC(=O)CCCCC(=O)Oc1c(CCCCCCCCC)cccc1
InChI	InChI=1S/C36H54O4/c1-3-5-7-9-11-13-15-23-31-25-17-19-27-33(31)39-35(37)29-21-22-30-36(38)40-34-28-20-18-26-32(34)24-16-14-12-10-8-6-4-2/h17-20,25-28H,3-16,21-24,29-30H2,1-2H3

InChI Key

NECICMYQQDSCJO-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1ccccc1OC(=O)CCCCC(=O)Oc1c(CCCCCCCCC)cccc1

InChI

InChI=1S/C36H54O4/c1-3-5-7-9-11-13-15-23-31-25-17-19-27-33(31)39-35(37)29-21-22-30-36(38)40-34-28-20-18-26-32(34)24-16-14-12-10-8-6-4-2/h17-20,25-28H,3-16,21-24,29-30H2,1-2H3

Property Name	Value
Molecular Formula	C36H54O4
Molecular Weight	550.4
AlogP	10.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	23.0
Polar Surface Area	52.6
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H54O4

Molecular Weight

550.4

AlogP

10.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

23.0

Polar Surface Area

52.6

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	25550-79-2
NORMAN SUSDAT
PubChem	3015239
ChemSpider	2283417.0

Resources

Reference

CAS NUMBER

25550-79-2

NORMAN SUSDAT

PubChem

3015239

ChemSpider

2283417.0

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(NONYLPHENYL) ADIPATE

Structure

Physicochemical Descriptors

Cross References