EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XDK482748R
EPA CompTox	DTXSID60181905

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XDK482748R

EPA CompTox

DTXSID60181905


InChI Key	JCTHGPXQXLMSDK-UHFFFAOYSA-N
Smiles	C(OCC1=CC=CC=C1)OCC1=CC=CC=C1
InChI	InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2

InChI Key

JCTHGPXQXLMSDK-UHFFFAOYSA-N

Smiles

C(OCC1=CC=CC=C1)OCC1=CC=CC=C1

InChI

InChI=1S/C15H16O2/c1-3-7-14(8-4-1)11-16-13-17-12-15-9-5-2-6-10-15/h1-10H,11-13H2

Property Name	Value
Molecular Formula	C15H16O2
Molecular Weight	228.12
AlogP	3.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H16O2

Molecular Weight

228.12

AlogP

3.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2749-70-4
NORMAN SUSDAT
FDA SRS	XDK482748R
PubChem	75979
ChemSpider	68479.0

Resources

Reference

CAS NUMBER

2749-70-4

NORMAN SUSDAT

FDA SRS

XDK482748R

PubChem

75979

ChemSpider

68479.0

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

PREVENTOL D2

Structure

Physicochemical Descriptors

Cross References