EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	61TUU25HCO
EPA CompTox	DTXSID2022046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

61TUU25HCO

EPA CompTox

DTXSID2022046


InChI Key	SDJHPPZKZZWAKF-UHFFFAOYSA-N
Smiles	CC(=C)C(=C)C
InChI	InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3

InChI Key

SDJHPPZKZZWAKF-UHFFFAOYSA-N

Smiles

CC(=C)C(=C)C

InChI

InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3

Property Name	Value
Molecular Formula	C6H10
Molecular Weight	82.08
AlogP	2.14
Number of Rotational Bond	1.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C6H10

Molecular Weight

82.08

AlogP

2.14

Number of Rotational Bond

1.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	513-81-5
NORMAN SUSDAT
FDA SRS	61TUU25HCO
PubChem	10566
ChemSpider	10124.0

Resources

Reference

CAS NUMBER

513-81-5

NORMAN SUSDAT

FDA SRS

61TUU25HCO

PubChem

10566

ChemSpider

10124.0

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

2,3-DIMETHYL-1,3-BUTADIENE

Structure

Physicochemical Descriptors

Cross References