EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	82885MLV85
EPA CompTox	DTXSID7073195

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

82885MLV85

EPA CompTox

DTXSID7073195


InChI Key	OWWIWYDDISJUMY-UHFFFAOYSA-N
Smiles	CC(C)C(C)=C
InChI	InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3

InChI Key

OWWIWYDDISJUMY-UHFFFAOYSA-N

Smiles

CC(C)C(C)=C

InChI

InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3

Property Name	Value
Molecular Formula	C6H12
Molecular Weight	84.09
AlogP	2.22
Number of Rotational Bond	1.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C6H12

Molecular Weight

84.09

AlogP

2.22

Number of Rotational Bond

1.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	563-78-0
NORMAN SUSDAT
FDA SRS	82885MLV85
PubChem	11249
ChemSpider	10775.0

Resources

Reference

CAS NUMBER

563-78-0

NORMAN SUSDAT

FDA SRS

82885MLV85

PubChem

11249

ChemSpider

10775.0

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, 2,3-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References