EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UHH4ZL8XZK
EPA CompTox	DTXSID4061129

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UHH4ZL8XZK

EPA CompTox

DTXSID4061129


InChI Key	VUJMMVJKRWURKX-UHFFFAOYSA-N
Smiles	CC1(C)COC(OC1)c1ccccc1
InChI	InChI=1S/C12H16O2/c1-12(2)8-13-11(14-9-12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3

InChI Key

VUJMMVJKRWURKX-UHFFFAOYSA-N

Smiles

CC1(C)COC(OC1)c1ccccc1

InChI

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

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.12
AlogP	2.76
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.12

AlogP

2.76

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	776-88-5
NORMAN SUSDAT
FDA SRS	UHH4ZL8XZK
PubChem	69895
ChemSpider	63090.0

Resources

Reference

CAS NUMBER

776-88-5

NORMAN SUSDAT

FDA SRS

UHH4ZL8XZK

PubChem

69895

ChemSpider

63090.0

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...

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

Last update: Monday, 3 November 2025

1,3-DIOXANE, 5,5-DIMETHYL-2-PHENYL-

Structure

Physicochemical Descriptors

Cross References