EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	327PD521ZL
EPA CompTox	DTXSID20192532

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

327PD521ZL

EPA CompTox

DTXSID20192532


InChI Key	ZISWRXJZUKDIOO-UHFFFAOYSA-N
Smiles	COc1c(OC)cc(CCCO)cc1
InChI	InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3

InChI Key

ZISWRXJZUKDIOO-UHFFFAOYSA-N

Smiles

COc1c(OC)cc(CCCO)cc1

InChI

InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3

Property Name	Value
Molecular Formula	C11H16O3
Molecular Weight	196.11
AlogP	1.63
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	38.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H16O3

Molecular Weight

196.11

AlogP

1.63

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

38.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3929-47-3
NORMAN SUSDAT
FDA SRS	327PD521ZL
PubChem	77528
ChemSpider	69935.0

Resources

Reference

CAS NUMBER

3929-47-3

NORMAN SUSDAT

FDA SRS

327PD521ZL

PubChem

77528

ChemSpider

69935.0

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-DIMETHOXYBENZENEPROPANOL

Structure

Physicochemical Descriptors

Cross References