EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5067847

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5067847


InChI Key	OSDSMAURJWMWHY-UHFFFAOYSA-N
Smiles	CC(=CCOC(C)(C)C=C)C
InChI	InChI=1S/C10H18O/c1-6-10(4,5)11-8-7-9(2)3/h6-7H,1,8H2,2-5H3

InChI Key

OSDSMAURJWMWHY-UHFFFAOYSA-N

Smiles

CC(=CCOC(C)(C)C=C)C

InChI

InChI=1S/C10H18O/c1-6-10(4,5)11-8-7-9(2)3/h6-7H,1,8H2,2-5H3

Property Name	Value
Molecular Formula	C10H18O1
Molecular Weight	154.14
AlogP	2.93
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H18O1

Molecular Weight

154.14

AlogP

2.93

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	34454-77-8
NORMAN SUSDAT
PubChem	118687
ChemSpider	106064.0

Resources

Reference

CAS NUMBER

34454-77-8

NORMAN SUSDAT

PubChem

118687

ChemSpider

106064.0

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...

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Last update: Monday, 3 November 2025

1-BUTENE, 3-METHYL-3-[(3-METHYL-2-BUTENYL)OXY]-

Structure

Physicochemical Descriptors

Cross References