EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RSQ69QH3TR

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RSQ69QH3TR


InChI Key	RMXNSQWYMVTLEU-UHFFFAOYSA-N
Smiles	OC=1C(=CC=CC1CC=C)CC=C
InChI	InChI=1/C12H14O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h3-5,8-9,13H,1-2,6-7H2

InChI Key

RMXNSQWYMVTLEU-UHFFFAOYSA-N

Smiles

OC=1C(=CC=CC1CC=C)CC=C

InChI

InChI=1/C12H14O/c1-3-6-10-8-5-9-11(7-4-2)12(10)13/h3-5,8-9,13H,1-2,6-7H2

Property Name	Value
Molecular Formula	C12H14O
Molecular Weight	174.1
AlogP	2.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H14O

Molecular Weight

174.1

AlogP

2.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3382-99-8
NORMAN SUSDAT
FDA SRS	RSQ69QH3TR
PubChem	72856

Resources

Reference

CAS NUMBER

3382-99-8

NORMAN SUSDAT

FDA SRS

RSQ69QH3TR

PubChem

72856

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

2,6-DIALLYLPHENOL

Structure

Physicochemical Descriptors

Cross References