EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	KQW750JQE5
EPA CompTox	DTXSID70895783

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

KQW750JQE5

EPA CompTox

DTXSID70895783


InChI Key	OLAOGBRYSBMLAO-UHFFFAOYSA-N
Smiles	CCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1.CCCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1
InChI	InChI=1S/C12H13Cl3O3.C12H14Cl2O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15;1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h5-6H,2-4,7H2,1H3;4-5,7H,2-3,6,8H2,1H3

InChI Key

OLAOGBRYSBMLAO-UHFFFAOYSA-N

Smiles

CCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1.CCCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1

InChI

InChI=1S/C12H13Cl3O3.C12H14Cl2O3/c1-2-3-4-17-12(16)7-18-11-6-9(14)8(13)5-10(11)15;1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h5-6H,2-4,7H2,1H3;4-5,7H,2-3,6,8H2,1H3

Property Name	Value
Molecular Formula	C24H27Cl5O6
Molecular Weight	586.03
AlogP	8.08
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	71.06
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C24H27Cl5O6

Molecular Weight

586.03

AlogP

8.08

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

71.06

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	39277-47-9
NORMAN SUSDAT
FDA SRS	KQW750JQE5

Resources

Reference

CAS NUMBER

39277-47-9

NORMAN SUSDAT

FDA SRS

KQW750JQE5

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

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Structure

Physicochemical Descriptors

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