EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0071384

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0071384


InChI Key	VHGRISIIWCHDBX-UHFFFAOYSA-N
Smiles	C/C=C/C(=O)c1c(C)cc2c(c1)C(C)(C)CC2(C)C
InChI	InChI=1S/C18H24O/c1-7-8-16(19)13-10-15-14(9-12(13)2)17(3,4)11-18(15,5)6/h7-10H,11H2,1-6H3/b8-7+

InChI Key

VHGRISIIWCHDBX-UHFFFAOYSA-N

Smiles

C/C=C/C(=O)c1c(C)cc2c(c1)C(C)(C)CC2(C)C

InChI

InChI=1S/C18H24O/c1-7-8-16(19)13-10-15-14(9-12(13)2)17(3,4)11-18(15,5)6/h7-10H,11H2,1-6H3/b8-7+

Property Name	Value
Molecular Formula	C18H24O1
Molecular Weight	256.18
AlogP	4.71
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H24O1

Molecular Weight

256.18

AlogP

4.71

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68298-34-0
NORMAN SUSDAT
PubChem	109985
ChemSpider	4942068.0

Resources

Reference

CAS NUMBER

68298-34-0

NORMAN SUSDAT

PubChem

109985

ChemSpider

4942068.0

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-BUTEN-1-ONE, 1-(2,3-DIHYDRO-1,1,3,3,6-PENTAMETHYL-1H-INDEN-5-YL)-

Structure

Physicochemical Descriptors

Cross References