EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FI7N6S2977
EPA CompTox	DTXSID301317700

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FI7N6S2977

EPA CompTox

DTXSID301317700


InChI Key	CGFITOCWTCRCSL-KTKRTIGZSA-N
Smiles	O=C(OCC=1C=CC=CC1)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3

InChI Key

CGFITOCWTCRCSL-KTKRTIGZSA-N

Smiles

O=C(OCC=1C=CC=CC1)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h9-10,16-18,20-21H,2-8,11-15,19,22-23H2,1H3

Property Name	Value
Molecular Formula	C25H40O2
Molecular Weight	372.3
AlogP	7.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	26.3
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H40O2

Molecular Weight

372.3

AlogP

7.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

26.3

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	55130-16-0
NORMAN SUSDAT
FDA SRS	FI7N6S2977
PubChem	5368218

Resources

Reference

CAS NUMBER

55130-16-0

NORMAN SUSDAT

FDA SRS

FI7N6S2977

PubChem

5368218

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 OLEATE

Structure

Physicochemical Descriptors

Cross References