EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JT3PFZ8UXH
EPA CompTox	DTXSID20182514

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JT3PFZ8UXH

EPA CompTox

DTXSID20182514


InChI Key	CZYGEVQQOCNIML-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(=O)OC(C)C
InChI	InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-16(17)18-15(2)3/h15H,4-14H2,1-3H3

InChI Key

CZYGEVQQOCNIML-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC(=O)OC(C)C

InChI

InChI=1S/C16H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-16(17)18-15(2)3/h15H,4-14H2,1-3H3

Property Name	Value
Molecular Formula	C16H32O2
Molecular Weight	256.24
AlogP	5.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H32O2

Molecular Weight

256.24

AlogP

5.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	28267-30-3
NORMAN SUSDAT
FDA SRS	JT3PFZ8UXH
PubChem	119909
ChemSpider	107062.0

Resources

Reference

CAS NUMBER

28267-30-3

NORMAN SUSDAT

FDA SRS

JT3PFZ8UXH

PubChem

119909

ChemSpider

107062.0

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

ISOPROPYL TRIDECANOATE

Structure

Physicochemical Descriptors

Cross References