EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AEG52T9Y6H
EPA CompTox	DTXSID6063644

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AEG52T9Y6H

EPA CompTox

DTXSID6063644


InChI Key	QDRFIDSUGRGGAY-UHFFFAOYSA-N
Smiles	CC1=CC(=C2C=C(C)C(=O)C(=C2)C)C=C(C1=O)C
InChI	InChI=1S/C16H16O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,1-4H3

InChI Key

QDRFIDSUGRGGAY-UHFFFAOYSA-N

Smiles

CC1=CC(=C2C=C(C)C(=O)C(=C2)C)C=C(C1=O)C

InChI

InChI=1S/C16H16O2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,1-4H3

Property Name	Value
Molecular Formula	C16H16O2
Molecular Weight	240.12
AlogP	3.23
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H16O2

Molecular Weight

240.12

AlogP

3.23

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	4906-22-3
NORMAN SUSDAT
FDA SRS	AEG52T9Y6H
PubChem	78621
ChemSpider	70978.0

Resources

Reference

CAS NUMBER

4906-22-3

NORMAN SUSDAT

FDA SRS

AEG52T9Y6H

PubChem

78621

ChemSpider

70978.0

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

2,5-CYCLOHEXADIEN-1-ONE, 4-(3,5-DIMETHYL-4-OXO-2,5-CYCLOHEXADIEN-1-YLIDENE)-2,6-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References