EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S9PVU97PBV
EPA CompTox	DTXSID20202382

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S9PVU97PBV

EPA CompTox

DTXSID20202382


InChI Key	NIIDHUCLROLCBU-UHFFFAOYSA-N
Smiles	COc1ccc(CCCO)cc1
InChI	InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3

InChI Key

NIIDHUCLROLCBU-UHFFFAOYSA-N

Smiles

COc1ccc(CCCO)cc1

InChI

InChI=1S/C10H14O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7,11H,2-3,8H2,1H3

Property Name	Value
Molecular Formula	C10H14O2
Molecular Weight	166.1
AlogP	1.62
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	29.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H14O2

Molecular Weight

166.1

AlogP

1.62

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

29.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5406-18-8
NORMAN SUSDAT
FDA SRS	S9PVU97PBV
PubChem	79406
ChemSpider	71725.0

Resources

Reference

CAS NUMBER

5406-18-8

NORMAN SUSDAT

FDA SRS

S9PVU97PBV

PubChem

79406

ChemSpider

71725.0

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-(4-METHOXYPHENYL)PROPAN-1-OL

Structure

Physicochemical Descriptors

Cross References