EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8JQ9R1SYRZ
EPA CompTox	DTXSID1059103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8JQ9R1SYRZ

EPA CompTox

DTXSID1059103


InChI Key	VECVSKFWRQYTAL-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)c1ccccc1
InChI	InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChI Key

VECVSKFWRQYTAL-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)c1ccccc1

InChI

InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

Property Name	Value
Molecular Formula	C15H22O2
Molecular Weight	234.16
AlogP	4.2
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H22O2

Molecular Weight

234.16

AlogP

4.2

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94-50-8
NORMAN SUSDAT
FDA SRS	8JQ9R1SYRZ
PubChem	66751
ChemSpider	60117.0

Resources

Reference

CAS NUMBER

94-50-8

NORMAN SUSDAT

FDA SRS

8JQ9R1SYRZ

PubChem

66751

ChemSpider

60117.0

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, OCTYL ESTER

Structure

Physicochemical Descriptors

Cross References