EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TG8TS4U1ST
EPA CompTox	DTXSID80227172

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TG8TS4U1ST

EPA CompTox

DTXSID80227172


InChI Key	DRWYRROCDFQZQF-UHFFFAOYSA-N
Smiles	CC(=C)CC=C
InChI	InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-2,5H2,3H3

InChI Key

DRWYRROCDFQZQF-UHFFFAOYSA-N

Smiles

CC(=C)CC=C

InChI

InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-2,5H2,3H3

Property Name	Value
Molecular Formula	C6H10
Molecular Weight	82.08
AlogP	2.14
Number of Rotational Bond	2.0
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C6H10

Molecular Weight

82.08

AlogP

2.14

Number of Rotational Bond

2.0

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	763-30-4
NORMAN SUSDAT
FDA SRS	TG8TS4U1ST
PubChem	12987
ChemSpider	12447.0

Resources

Reference

CAS NUMBER

763-30-4

NORMAN SUSDAT

FDA SRS

TG8TS4U1ST

PubChem

12987

ChemSpider

12447.0

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

1,4-PENTADIENE, 2-METHYL-

Structure

Physicochemical Descriptors

Cross References