EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID201014563

Keyword(s):

Indoor Environment Substances ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID201014563


InChI Key	ZPENOSKWEKGDCX-UHFFFAOYSA-N
Smiles	OCC1COC(Cc2ccccc2)O1
InChI	InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

InChI Key

ZPENOSKWEKGDCX-UHFFFAOYSA-N

Smiles

OCC1COC(Cc2ccccc2)O1

InChI

InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

Property Name	Value
Molecular Formula	C11H14O3
Molecular Weight	194.09
AlogP	0.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	38.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14O3

Molecular Weight

194.09

AlogP

0.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

38.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5694-72-4
NORMAN SUSDAT
PubChem	21895
ChemSpider	20580.0

Resources

Reference

CAS NUMBER

5694-72-4

NORMAN SUSDAT

PubChem

21895

ChemSpider

20580.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-(PHENYLMETHYL)-1,3-DIOXOLANE-4-METHANOL

Structure

Physicochemical Descriptors

Cross References