EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KN5W9YX3WB
EPA CompTox	DTXSID70883387

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KN5W9YX3WB

EPA CompTox

DTXSID70883387


InChI Key	PJILXNRGDWHSRA-UHFFFAOYSA-N
Smiles	ClC(C=C)(C)CCC=C(C)C
InChI	InChI=1/C10H17Cl/c1-5-10(4,11)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3

InChI Key

PJILXNRGDWHSRA-UHFFFAOYSA-N

Smiles

ClC(C=C)(C)CCC=C(C)C

InChI

InChI=1/C10H17Cl/c1-5-10(4,11)8-6-7-9(2)3/h5,7H,1,6,8H2,2-4H3

Property Name	Value
Molecular Formula	C10H17Cl
Molecular Weight	172.1
AlogP	3.92
Number of Rotational Bond	4.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H17Cl

Molecular Weight

172.1

AlogP

3.92

Number of Rotational Bond

4.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	471-10-3
NORMAN SUSDAT
FDA SRS	KN5W9YX3WB
PubChem	101693

Resources

Reference

CAS NUMBER

471-10-3

NORMAN SUSDAT

FDA SRS

KN5W9YX3WB

PubChem

101693

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

3-CHLORO-3,7-DIMETHYLOCTA-1,6-DIENE

Structure

Physicochemical Descriptors

Cross References