EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PKS140WBHU
EPA CompTox	DTXSID4035592

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PKS140WBHU

EPA CompTox

DTXSID4035592


InChI Key	DUCVQKMNGSZPAV-ZHACJKMWSA-N
Smiles	CCCCCCCCC=CCCCOC(C)=O
InChI	InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h10-11H,3-9,12-14H2,1-2H3/b11-10+

InChI Key

DUCVQKMNGSZPAV-ZHACJKMWSA-N

Smiles

CCCCCCCCC=CCCCOC(C)=O

InChI

InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h10-11H,3-9,12-14H2,1-2H3/b11-10+

Property Name	Value
Molecular Formula	C15H28O2
Molecular Weight	240.21
AlogP	4.64
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H28O2

Molecular Weight

240.21

AlogP

4.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	72269-48-8
NORMAN SUSDAT
FDA SRS	PKS140WBHU

Resources

Reference

CAS NUMBER

72269-48-8

NORMAN SUSDAT

FDA SRS

PKS140WBHU

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

(E)-4-TRIDECEN-L-YL ACETATE

Structure

Physicochemical Descriptors

Cross References