EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3485P35DA4
EPA CompTox	DTXSID90893620

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3485P35DA4

EPA CompTox

DTXSID90893620


InChI Key	MQVMITUCTLYRNV-UHFFFAOYSA-N
Smiles	CCCCCCOCC(O)CO
InChI	InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3

InChI Key

MQVMITUCTLYRNV-UHFFFAOYSA-N

Smiles

CCCCCCOCC(O)CO

InChI

InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3

Property Name	Value
Molecular Formula	C9H20O3
Molecular Weight	176.14
AlogP	0.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	49.69
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H20O3

Molecular Weight

176.14

AlogP

0.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

49.69

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	10305-38-1
NORMAN SUSDAT
FDA SRS	3485P35DA4
PubChem	11229094
ChemSpider	9404142.0

Resources

Reference

CAS NUMBER

10305-38-1

NORMAN SUSDAT

FDA SRS

3485P35DA4

PubChem

11229094

ChemSpider

9404142.0

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

3-HEXYLOXYPROPYLENE GLYCOL

Structure

Physicochemical Descriptors

Cross References