EcoDrugPlus


Molecule Category	Free-form
UNII	N6B3TKN7YC
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	VUHMHACHBVTPMF-UHFFFAOYSA-N
Smiles	CCCCCCCCCOC(=O)c1ccccc1
InChI	InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3

InChI Key

VUHMHACHBVTPMF-UHFFFAOYSA-N

Smiles

CCCCCCCCCOC(=O)c1ccccc1

InChI

InChI=1S/C16H24O2/c1-2-3-4-5-6-7-11-14-18-16(17)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3

Property Name	Value
Molecular Formula	C16H24O2
Molecular Weight	248.36
AlogP	5.3
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H24O2

Molecular Weight

248.36

AlogP

5.3

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
ChEMBL	CHEMBL2271361
FDA SRS	N6B3TKN7YC
PubChem	79547
SureChEMBL	SCHEMBL634555

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

NONYL BENZOATE

Structure

Physicochemical Descriptors

Cross References