EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9UP77D6TM4
EPA CompTox	DTXSID1068980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9UP77D6TM4

EPA CompTox

DTXSID1068980


InChI Key	MTWBNQBGOBEJKB-UHFFFAOYSA-N
Smiles	C(Cc1ccccc1)OCc1ccccc1
InChI	InChI=1S/C15H16O/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10H,11-13H2

InChI Key

MTWBNQBGOBEJKB-UHFFFAOYSA-N

Smiles

C(Cc1ccccc1)OCc1ccccc1

InChI

InChI=1S/C15H16O/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10H,11-13H2

Property Name	Value
Molecular Formula	C15H16O1
Molecular Weight	212.12
AlogP	3.45
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	9.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H16O1

Molecular Weight

212.12

AlogP

3.45

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

9.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	54894-37-0
NORMAN SUSDAT
FDA SRS	9UP77D6TM4
PubChem	108637
ChemSpider	97682.0

Resources

Reference

CAS NUMBER

54894-37-0

NORMAN SUSDAT

FDA SRS

9UP77D6TM4

PubChem

108637

ChemSpider

97682.0

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

BENZYL 2-PHENYLETHYL ETHER

Structure

Physicochemical Descriptors

Cross References