EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2SE8AS62D3
EPA CompTox	DTXSID30240098

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2SE8AS62D3

EPA CompTox

DTXSID30240098


InChI Key	ZJSJAHBINHESJA-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(OCC=C)cc1
InChI	InChI=1S/C11H14O/c1-4-7-12-11-6-5-9(2)8-10(11)3/h4-6,8H,1,7H2,2-3H3

InChI Key

ZJSJAHBINHESJA-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(OCC=C)cc1

InChI

InChI=1S/C11H14O/c1-4-7-12-11-6-5-9(2)8-10(11)3/h4-6,8H,1,7H2,2-3H3

Property Name	Value
Molecular Formula	C11H14O1
Molecular Weight	162.1
AlogP	2.87
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H14O1

Molecular Weight

162.1

AlogP

2.87

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	93981-82-9
NORMAN SUSDAT
FDA SRS	2SE8AS62D3
PubChem	3023179
ChemSpider	2289459.0

Resources

Reference

CAS NUMBER

93981-82-9

NORMAN SUSDAT

FDA SRS

2SE8AS62D3

PubChem

3023179

ChemSpider

2289459.0

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, 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, 3 November 2025

4-(ALLYLOXY)-M-XYLENE

Structure

Physicochemical Descriptors

Cross References