EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SGG8MYT0JS
EPA CompTox	DTXSID70209664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SGG8MYT0JS

EPA CompTox

DTXSID70209664


InChI Key	PCPNTHIGZZIBJI-UHFFFAOYSA-N
Smiles	CCCCCCC(CCCCCC)OC(=O)C
InChI	InChI=1S/C15H30O2/c1-4-6-8-10-12-15(17-14(3)16)13-11-9-7-5-2/h15H,4-13H2,1-3H3

InChI Key

PCPNTHIGZZIBJI-UHFFFAOYSA-N

Smiles

CCCCCCC(CCCCCC)OC(=O)C

InChI

InChI=1S/C15H30O2/c1-4-6-8-10-12-15(17-14(3)16)13-11-9-7-5-2/h15H,4-13H2,1-3H3

Property Name	Value
Molecular Formula	C15H30O2
Molecular Weight	242.22
AlogP	4.86
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

C15H30O2

Molecular Weight

242.22

AlogP

4.86

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	60826-28-0
NORMAN SUSDAT
FDA SRS	SGG8MYT0JS
PubChem	109023
ChemSpider	91228.0

Resources

Reference

CAS NUMBER

60826-28-0

NORMAN SUSDAT

FDA SRS

SGG8MYT0JS

PubChem

109023

ChemSpider

91228.0

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

TRIDECAN-7-YL ACETATE

Structure

Physicochemical Descriptors

Cross References