EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W7Z6QS9TZR
EPA CompTox	DTXSID10187376

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W7Z6QS9TZR

EPA CompTox

DTXSID10187376


InChI Key	PDBXFVPMVYQICB-UHFFFAOYSA-N
Smiles	COc1c(OCc2ccccc2)ccc(CO)c1
InChI	InChI=1S/C15H16O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3

InChI Key

PDBXFVPMVYQICB-UHFFFAOYSA-N

Smiles

COc1c(OCc2ccccc2)ccc(CO)c1

InChI

InChI=1S/C15H16O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3

Property Name	Value
Molecular Formula	C15H16O3
Molecular Weight	244.11
AlogP	2.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	38.69
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H16O3

Molecular Weight

244.11

AlogP

2.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

38.69

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	33693-48-0
NORMAN SUSDAT
FDA SRS	W7Z6QS9TZR
PubChem	98832
ChemSpider	15048.0

Resources

Reference

CAS NUMBER

33693-48-0

NORMAN SUSDAT

FDA SRS

W7Z6QS9TZR

PubChem

98832

ChemSpider

15048.0

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

4-BENZYLOXY-3-METHOXYBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References