EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W81SCN907C
EPA CompTox	DTXSID30863549

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W81SCN907C

EPA CompTox

DTXSID30863549


InChI Key	VMVFTCHLZRRVDJ-UHFFFAOYSA-N
Smiles	CC1C(OC(O1)CC2=CC=CC=C2)C;CC1OC(Cc2ccccc2)OC1C
InChI	InChI=1S/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

InChI Key

VMVFTCHLZRRVDJ-UHFFFAOYSA-N

Smiles

CC1C(OC(O1)CC2=CC=CC=C2)C;CC1OC(Cc2ccccc2)OC1C

InChI

InChI=1S/C12H16O2/c1-9-10(2)14-12(13-9)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.12
AlogP	2.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.12

AlogP

2.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5468-06-4
NORMAN SUSDAT
FDA SRS	W81SCN907C

Resources

Reference

CAS NUMBER

5468-06-4

NORMAN SUSDAT

FDA SRS

W81SCN907C

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, 23^rd March 2026

4,5-DIMETHYL-2-BENZYL-1,3-DIOXOLAN

Structure

Physicochemical Descriptors

Cross References