EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7HD51EXK79
EPA CompTox	DTXSID1065130

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7HD51EXK79

EPA CompTox

DTXSID1065130


InChI Key	KPWVFNOPNOTYNJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
InChI	InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3

InChI Key

KPWVFNOPNOTYNJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1

InChI

InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26)24-21-18-17-19-22-24/h17-19,21-22H,2-16,20,23H2,1H3

Property Name	Value
Molecular Formula	C25H42O2
Molecular Weight	374.32
AlogP	8.1
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	26.3
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C25H42O2

Molecular Weight

374.32

AlogP

8.1

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	10578-34-4
NORMAN SUSDAT
FDA SRS	7HD51EXK79
PubChem	82737
ChemSpider	74665.0

Resources

Reference

CAS NUMBER

10578-34-4

NORMAN SUSDAT

FDA SRS

7HD51EXK79

PubChem

82737

ChemSpider

74665.0

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

BENZOIC ACID, OCTADECYL ESTER

Structure

Physicochemical Descriptors

Cross References