EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WF93T741QI
EPA CompTox	DTXSID4025082

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WF93T741QI

EPA CompTox

DTXSID4025082


InChI Key	PYBIVQKGIABWHF-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)c1ccccc1
InChI	InChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-28-30(27,26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3

InChI Key

PYBIVQKGIABWHF-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCOP(=O)(OCCCCCCCC(C)C)c1ccccc1

InChI

InChI=1S/C26H47O3P/c1-24(2)18-12-7-5-9-16-22-28-30(27,26-20-14-11-15-21-26)29-23-17-10-6-8-13-19-25(3)4/h11,14-15,20-21,24-25H,5-10,12-13,16-19,22-23H2,1-4H3

Property Name	Value
Molecular Formula	C26H47O3P1
Molecular Weight	438.33
AlogP	8.53
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	19.0
Polar Surface Area	35.53
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H47O3P1

Molecular Weight

438.33

AlogP

8.53

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

19.0

Polar Surface Area

35.53

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	26761-40-0
NORMAN SUSDAT
FDA SRS	WF93T741QI
PubChem	14251984
ChemSpider	21258010.0

Resources

Reference

CAS NUMBER

26761-40-0

NORMAN SUSDAT

FDA SRS

WF93T741QI

PubChem

14251984

ChemSpider

21258010.0

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(8-METHYLNONYL) PHTHALATE

Structure

Physicochemical Descriptors

Cross References