EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	543ES1O25E
EPA CompTox	DTXSID00176875

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

543ES1O25E

EPA CompTox

DTXSID00176875


InChI Key	OEVVKKAVYQFQNV-UHFFFAOYSA-N
Smiles	Cc1ccc(C=C)c(C)c1
InChI	InChI=1S/C10H12/c1-4-10-6-5-8(2)7-9(10)3/h4-7H,1H2,2-3H3

InChI Key

OEVVKKAVYQFQNV-UHFFFAOYSA-N

Smiles

Cc1ccc(C=C)c(C)c1

InChI

InChI=1S/C10H12/c1-4-10-6-5-8(2)7-9(10)3/h4-7H,1H2,2-3H3

Property Name	Value
Molecular Formula	C10H12
Molecular Weight	132.09
AlogP	2.95
Number of Rotational Bond	1.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C10H12

Molecular Weight

132.09

AlogP

2.95

Number of Rotational Bond

1.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2234-20-0
NORMAN SUSDAT
FDA SRS	543ES1O25E
PubChem	16694
ChemSpider	15829.0

Resources

Reference

CAS NUMBER

2234-20-0

NORMAN SUSDAT

FDA SRS

543ES1O25E

PubChem

16694

ChemSpider

15829.0

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

2,4-DIMETHYLSTYRENE

Structure

Physicochemical Descriptors

Cross References