EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7965TJC6L6
EPA CompTox	DTXSID1059230

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7965TJC6L6

EPA CompTox

DTXSID1059230


InChI Key	SSZACLYPEFCREM-UHFFFAOYSA-N
Smiles	C1COC(Cc2ccccc2)O1
InChI	InChI=1S/C10H12O2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10H,6-8H2

InChI Key

SSZACLYPEFCREM-UHFFFAOYSA-N

Smiles

C1COC(Cc2ccccc2)O1

InChI

InChI=1S/C10H12O2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5,10H,6-8H2

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	1.6
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

1.6

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	101-49-5
NORMAN SUSDAT
FDA SRS	7965TJC6L6
PubChem	7562
ChemSpider	7281.0

Resources

Reference

CAS NUMBER

101-49-5

NORMAN SUSDAT

FDA SRS

7965TJC6L6

PubChem

7562

ChemSpider

7281.0

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

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

Structure

Physicochemical Descriptors

Cross References