EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LAX58CL87H
EPA CompTox	DTXSID10241265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LAX58CL87H

EPA CompTox

DTXSID10241265


InChI Key	MZWWFYLNUVLOJB-UHFFFAOYSA-N
Smiles	CC(C)OCCCOCCCO
InChI	InChI=1S/C9H20O3/c1-9(2)12-8-4-7-11-6-3-5-10/h9-10H,3-8H2,1-2H3

InChI Key

MZWWFYLNUVLOJB-UHFFFAOYSA-N

Smiles

CC(C)OCCCOCCCO

InChI

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

Property Name	Value
Molecular Formula	C9H20O3
Molecular Weight	176.14
AlogP	1.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	38.69
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H20O3

Molecular Weight

176.14

AlogP

1.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

38.69

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	54518-03-5
NORMAN SUSDAT
FDA SRS	LAX58CL87H
PubChem	547805
ChemSpider	476789.0

Resources

Reference

CAS NUMBER

54518-03-5

NORMAN SUSDAT

FDA SRS

LAX58CL87H

PubChem

547805

ChemSpider

476789.0

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, 23^rd March 2026

(2-ISOPROPOXYMETHYLETHOXY)PROPANOL

Structure

Physicochemical Descriptors

Cross References