EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	99664X4065
EPA CompTox	DTXSID0041355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

99664X4065

EPA CompTox

DTXSID0041355


InChI Key	IXXKVXJYFVAQBI-UHFFFAOYSA-N
Smiles	CCCCOC(=O)CCCOc1ccc(Cl)cc1Cl
InChI	InChI=1S/C14H18Cl2O3/c1-2-3-8-19-14(17)5-4-9-18-13-7-6-11(15)10-12(13)16/h6-7,10H,2-5,8-9H2,1H3

InChI Key

IXXKVXJYFVAQBI-UHFFFAOYSA-N

Smiles

CCCCOC(=O)CCCOc1ccc(Cl)cc1Cl

InChI

InChI=1S/C14H18Cl2O3/c1-2-3-8-19-14(17)5-4-9-18-13-7-6-11(15)10-12(13)16/h6-7,10H,2-5,8-9H2,1H3

Property Name	Value
Molecular Formula	C14H18Cl2O3
Molecular Weight	304.06
AlogP	4.5
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	35.53
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H18Cl2O3

Molecular Weight

304.06

AlogP

4.5

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

35.53

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6753-24-8
NORMAN SUSDAT
FDA SRS	99664X4065
PubChem	62619
ChemSpider	56377.0

Resources

Reference

CAS NUMBER

6753-24-8

NORMAN SUSDAT

FDA SRS

99664X4065

PubChem

62619

ChemSpider

56377.0

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

2,4-DB-BUTYL

Structure

Physicochemical Descriptors

Cross References