EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30872631

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30872631


InChI Key	HVQBXIKXSLRJKP-UHFFFAOYSA-N
Smiles	CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(C)Cl
InChI	InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

InChI Key

HVQBXIKXSLRJKP-UHFFFAOYSA-N

Smiles

CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(C)Cl

InChI

InChI=1S/C23H41Cl7/c1-3-4-18(25)7-8-20(27)11-12-22(29)15-16-23(30)14-13-21(28)10-9-19(26)6-5-17(2)24/h17-23H,3-16H2,1-2H3

Property Name	Value
Molecular Formula	C23H41Cl7
Molecular Weight	562.1
AlogP	10.74
Number of Rotational Bond	20.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C23H41Cl7

Molecular Weight

562.1

AlogP

10.74

Number of Rotational Bond

20.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	1005111-49-8
NORMAN SUSDAT
PubChem	5284362
ChemSpider	4447440.0

Resources

Reference

CAS NUMBER

1005111-49-8

NORMAN SUSDAT

PubChem

5284362

ChemSpider

4447440.0

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

2,5,8,11,14,17,20-HEPTACHLOROTRICOSANE

Structure

Physicochemical Descriptors

Cross References