EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8BKF68NBT
EPA CompTox	DTXSID9071183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8BKF68NBT

EPA CompTox

DTXSID9071183


InChI Key	ISTWNOJYTFQNFE-UHFFFAOYSA-N
Smiles	O=C(CCCCCCCCCCc1ccccc1)OCc1ccccc1
InChI	InChI=1S/C24H32O2/c25-24(26-21-23-18-12-8-13-19-23)20-14-6-4-2-1-3-5-9-15-22-16-10-7-11-17-22/h7-8,10-13,16-19H,1-6,9,14-15,20-21H2

InChI Key

ISTWNOJYTFQNFE-UHFFFAOYSA-N

Smiles

O=C(CCCCCCCCCCc1ccccc1)OCc1ccccc1

InChI

InChI=1S/C24H32O2/c25-24(26-21-23-18-12-8-13-19-23)20-14-6-4-2-1-3-5-9-15-22-16-10-7-11-17-22/h7-8,10-13,16-19H,1-6,9,14-15,20-21H2

Property Name	Value
Molecular Formula	C24H32O2
Molecular Weight	352.24
AlogP	6.48
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	26.3
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C24H32O2

Molecular Weight

352.24

AlogP

6.48

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

26.3

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	68141-07-1
NORMAN SUSDAT
FDA SRS	Z8BKF68NBT
PubChem	109634
ChemSpider	98535.0

Resources

Reference

CAS NUMBER

68141-07-1

NORMAN SUSDAT

FDA SRS

Z8BKF68NBT

PubChem

109634

ChemSpider

98535.0

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

BENZYL 11-PHENYLUNDECANOATE

Structure

Physicochemical Descriptors

Cross References