EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z5U8W7TME2
EPA CompTox	DTXSID00865696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z5U8W7TME2

EPA CompTox

DTXSID00865696


InChI Key	YPPGSWWESBCSCT-UHFFFAOYSA-N
Smiles	O1CC(OC1C)C=2C=CC=CC2
InChI	InChI=1/C10H12O2/c1-8-11-7-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

InChI Key

YPPGSWWESBCSCT-UHFFFAOYSA-N

Smiles

O1CC(OC1C)C=2C=CC=CC2

InChI

InChI=1/C10H12O2/c1-8-11-7-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	18.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

2.12

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

18.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	33941-99-0
NORMAN SUSDAT
FDA SRS	Z5U8W7TME2
PubChem	118119

Resources

Reference

CAS NUMBER

33941-99-0

NORMAN SUSDAT

FDA SRS

Z5U8W7TME2

PubChem

118119

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-METHYL-4-PHENYL-1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References