EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID4062850

Keyword(s):

Drinking Water Chemicals ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID4062850


InChI Key	NISAHDHKGPWBEM-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1ccc(cc1)OCC(=O)O
InChI	InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)

InChI Key

NISAHDHKGPWBEM-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1ccc(cc1)OCC(=O)O

InChI

InChI=1S/C17H26O3/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-14-17(18)19/h10-13H,2-9,14H2,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C17H26O3
Molecular Weight	278.19
AlogP	4.44
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	46.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H26O3

Molecular Weight

278.19

AlogP

4.44

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

46.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	3115-49-9
NORMAN SUSDAT
PubChem	18380
ChemSpider	17357.0

Resources

Reference

CAS NUMBER

3115-49-9

NORMAN SUSDAT

PubChem

18380

ChemSpider

17357.0

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...

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Last update: Monday, 3 November 2025

ACETIC ACID, 2-(4-NONYLPHENOXY)- (NP-1EC)

Structure

Physicochemical Descriptors

Cross References