EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7P8B67DIVI
EPA CompTox	DTXSID101315691

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7P8B67DIVI

EPA CompTox

DTXSID101315691


InChI Key	GBXRUYNQDDTQQS-UHFFFAOYSA-N
Smiles	OCC(O)COCCCCCCCCCCCC
InChI	InChI=1/C15H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3

InChI Key

GBXRUYNQDDTQQS-UHFFFAOYSA-N

Smiles

OCC(O)COCCCCCCCCCCCC

InChI

InChI=1/C15H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3

Property Name	Value
Molecular Formula	C15H32O3
Molecular Weight	260.24
AlogP	3.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	49.69
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H32O3

Molecular Weight

260.24

AlogP

3.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

49.69

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1561-07-5
NORMAN SUSDAT
FDA SRS	7P8B67DIVI
PubChem	97774

Resources

Reference

CAS NUMBER

1561-07-5

NORMAN SUSDAT

FDA SRS

7P8B67DIVI

PubChem

97774

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

3-DODECYLOXYPROPANE-1,2-DIOL

Structure

Physicochemical Descriptors

Cross References