EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MI97BW74XZ
EPA CompTox	DTXSID50874273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MI97BW74XZ

EPA CompTox

DTXSID50874273


InChI Key	GUPXYSSGJWIURR-UHFFFAOYSA-N
Smiles	CCCCCCCCOCC(O)CO
InChI	InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3

InChI Key

GUPXYSSGJWIURR-UHFFFAOYSA-N

Smiles

CCCCCCCCOCC(O)CO

InChI

InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-10-11(13)9-12/h11-13H,2-10H2,1H3

Property Name	Value
Molecular Formula	C11H24O3
Molecular Weight	204.17
AlogP	1.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	49.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H24O3

Molecular Weight

204.17

AlogP

1.72

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

49.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	10438-94-5
NORMAN SUSDAT
FDA SRS	MI97BW74XZ

Resources

Reference

CAS NUMBER

10438-94-5

NORMAN SUSDAT

FDA SRS

MI97BW74XZ

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

CAPRYLYL GLYCERYL ETHER

Structure

Physicochemical Descriptors

Cross References