EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3XGR8J5X88
EPA CompTox	DTXSID90240099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3XGR8J5X88

EPA CompTox

DTXSID90240099


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

InChI Key

DSRUPQSJISPYGB-UHFFFAOYSA-N

Smiles

CCC(=O)OCCCCCCCCCCC(C)C

InChI

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

Property Name	Value
Molecular Formula	C16H32O2
Molecular Weight	256.24
AlogP	5.11
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

5.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	93981-83-0
NORMAN SUSDAT
FDA SRS	3XGR8J5X88
PubChem	44153870
ChemSpider	57494280.0

Resources

Reference

CAS NUMBER

93981-83-0

NORMAN SUSDAT

FDA SRS

3XGR8J5X88

PubChem

44153870

ChemSpider

57494280.0

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

ISOTRIDECYL PROPIONATE

Structure

Physicochemical Descriptors

Cross References