EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OIC716N0BU
EPA CompTox	DTXSID80198691

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OIC716N0BU

EPA CompTox

DTXSID80198691


InChI Key	BDTRDPSFINNZRW-UHFFFAOYSA-N
Smiles	CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(CCCCC)cc1
InChI	InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3

InChI Key

BDTRDPSFINNZRW-UHFFFAOYSA-N

Smiles

CCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(CCCCC)cc1

InChI

InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3

Property Name	Value
Molecular Formula	C26H36O3
Molecular Weight	396.27
AlogP	7.38
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	35.53
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C26H36O3

Molecular Weight

396.27

AlogP

7.38

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

35.53

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	50649-56-4
NORMAN SUSDAT
FDA SRS	OIC716N0BU
PubChem	3016539
ChemSpider	2284473.0

Resources

Reference

CAS NUMBER

50649-56-4

NORMAN SUSDAT

FDA SRS

OIC716N0BU

PubChem

3016539

ChemSpider

2284473.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PENTYLPHENYL OCTYLOXYBENZOATE

Structure

Physicochemical Descriptors

Cross References