EcoDrugPlus


Molecule Category	Free-form
UNII	11LWZ8H108
EPA CompTox	DTXSID3091531
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

UNII

EPA CompTox

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	IHPKGUQCSIINRJ-CSKARUKUSA-N
Smiles	CC(=CC\C=C(/C)\C=C)C
InChI	InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+

InChI Key

IHPKGUQCSIINRJ-CSKARUKUSA-N

Smiles

CC(=CC\C=C(/C)\C=C)C

InChI

InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+

Property Name	Value
Molecular Formula	C10H16
Molecular Weight	136.23
AlogP	3.63
Number of Rotational Bond	3.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C10H16

Molecular Weight

136.23

AlogP

3.63

Number of Rotational Bond

3.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	29714-87-2
ChEMBL	CHEMBL2228374
FDA SRS	11LWZ8H108
PubChem	5281553
SureChEMBL	SCHEMBL23589
ZINC	ZINC01531618

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OCIMENE

Structure

Physicochemical Descriptors

Cross References