EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WZ9NFC5TZF
EPA CompTox	DTXSID60206647

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WZ9NFC5TZF

EPA CompTox

DTXSID60206647


InChI Key	AFBMLGHBGGLHOF-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)OCCc1ccccc1
InChI	InChI=1S/C17H26O2/c1-2-3-4-5-6-10-13-17(18)19-15-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3

InChI Key

AFBMLGHBGGLHOF-UHFFFAOYSA-N

Smiles

CCCCCCCCC(=O)OCCc1ccccc1

InChI

InChI=1S/C17H26O2/c1-2-3-4-5-6-10-13-17(18)19-15-14-16-11-8-7-9-12-16/h7-9,11-12H,2-6,10,13-15H2,1H3

Property Name	Value
Molecular Formula	C17H26O2
Molecular Weight	262.19
AlogP	4.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C17H26O2

Molecular Weight

262.19

AlogP

4.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	57943-67-6
NORMAN SUSDAT
FDA SRS	WZ9NFC5TZF
PubChem	93896
ChemSpider	84748.0

Resources

Reference

CAS NUMBER

57943-67-6

NORMAN SUSDAT

FDA SRS

WZ9NFC5TZF

PubChem

93896

ChemSpider

84748.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENETHYL NONANOATE

Structure

Physicochemical Descriptors

Cross References