EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XD1E01A8JR
EPA CompTox	DTXSID80863796

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XD1E01A8JR

EPA CompTox

DTXSID80863796


InChI Key	DTACWEXJFYOAKS-UHFFFAOYSA-N
Smiles	O(C1=CC=C(C=C1)C2OCC(O2)C)C
InChI	InChI=1/C11H14O3/c1-8-7-13-11(14-8)9-3-5-10(12-2)6-4-9/h3-6,8,11H,7H2,1-2H3

InChI Key

DTACWEXJFYOAKS-UHFFFAOYSA-N

Smiles

O(C1=CC=C(C=C1)C2OCC(O2)C)C

InChI

InChI=1/C11H14O3/c1-8-7-13-11(14-8)9-3-5-10(12-2)6-4-9/h3-6,8,11H,7H2,1-2H3

Property Name	Value
Molecular Formula	C11H14O3
Molecular Weight	194.09
AlogP	2.13
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	27.69
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H14O3

Molecular Weight

194.09

AlogP

2.13

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

27.69

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6414-32-0
NORMAN SUSDAT
FDA SRS	XD1E01A8JR
PubChem	98081

Resources

Reference

CAS NUMBER

6414-32-0

NORMAN SUSDAT

FDA SRS

XD1E01A8JR

PubChem

98081

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-(4-METHOXYPHENYL)-4-METHYL-1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References