EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60394134

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60394134


InChI Key	QTMHHQFADWIZCP-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)Oc1ccc(cc1)C(O)=O
InChI	InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)

InChI Key

QTMHHQFADWIZCP-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)Oc1ccc(cc1)C(O)=O

InChI

InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20)

Property Name	Value
Molecular Formula	C17H24O4
Molecular Weight	292.17
AlogP	4.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	63.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H24O4

Molecular Weight

292.17

AlogP

4.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

63.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	86960-46-5
NORMAN SUSDAT
PubChem	3608562
ChemSpider	2844062.0

Resources

Reference

CAS NUMBER

86960-46-5

NORMAN SUSDAT

PubChem

3608562

ChemSpider

2844062.0

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

4-DECANOYLOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References