EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C25D5LMF5S
EPA CompTox	DTXSID6038794

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C25D5LMF5S

EPA CompTox

DTXSID6038794


InChI Key	ZENYUPUKNXGVDY-UHFFFAOYSA-N
Smiles	CC(=C)c1ccc(cc1)C(=C)C
InChI	InChI=1S/C12H14/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8H,1,3H2,2,4H3

InChI Key

ZENYUPUKNXGVDY-UHFFFAOYSA-N

Smiles

CC(=C)c1ccc(cc1)C(=C)C

InChI

InChI=1S/C12H14/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-8H,1,3H2,2,4H3

Property Name	Value
Molecular Formula	C12H14
Molecular Weight	158.11
AlogP	3.75
Number of Rotational Bond	2.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C12H14

Molecular Weight

158.11

AlogP

3.75

Number of Rotational Bond

2.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1605-18-1
NORMAN SUSDAT
FDA SRS	C25D5LMF5S
PubChem	74148
ChemSpider	66759.0

Resources

Reference

CAS NUMBER

1605-18-1

NORMAN SUSDAT

FDA SRS

C25D5LMF5S

PubChem

74148

ChemSpider

66759.0

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

1,4-BIS(1-METHYLETHENYL)BENZENE

Structure

Physicochemical Descriptors

Cross References