EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W91CMS1V7Z
EPA CompTox	DTXSID40869395

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W91CMS1V7Z

EPA CompTox

DTXSID40869395


InChI Key	QTBMDDQRDDABNC-UHFFFAOYSA-N
Smiles	CCCCO[P](=O)(CC(CCOc1ccccc1)C[P](=O)(OCCCC)OCCCC)OCCCC
InChI	InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3

InChI Key

QTBMDDQRDDABNC-UHFFFAOYSA-N

Smiles

CCCCO[P](=O)(CC(CCOc1ccccc1)C[P](=O)(OCCCC)OCCCC)OCCCC

InChI

InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3

Property Name	Value
Molecular Formula	C27H50O7P2
Molecular Weight	548.3
AlogP	8.72
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	24.0
Polar Surface Area	80.29
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C27H50O7P2

Molecular Weight

548.3

AlogP

8.72

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

24.0

Polar Surface Area

80.29

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	103486-79-9
NORMAN SUSDAT
FDA SRS	W91CMS1V7Z

Resources

Reference

CAS NUMBER

103486-79-9

NORMAN SUSDAT

FDA SRS

W91CMS1V7Z

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

BELFOSDIL

Structure

Physicochemical Descriptors

Cross References