EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NC48Z1B15S
EPA CompTox	DTXSID00172877

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NC48Z1B15S

EPA CompTox

DTXSID00172877


InChI Key	JWEDKKSQRXHXJD-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl
InChI	InChI=1S/C16H22Cl2O3/c1-2-3-4-5-6-7-10-20-16(19)12-21-15-9-8-13(17)11-14(15)18/h8-9,11H,2-7,10,12H2,1H3

InChI Key

JWEDKKSQRXHXJD-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)COc1ccc(Cl)cc1Cl

InChI

InChI=1S/C16H22Cl2O3/c1-2-3-4-5-6-7-10-20-16(19)12-21-15-9-8-13(17)11-14(15)18/h8-9,11H,2-7,10,12H2,1H3

Property Name	Value
Molecular Formula	C16H22Cl2O3
Molecular Weight	332.09
AlogP	5.28
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	35.53
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22Cl2O3

Molecular Weight

332.09

AlogP

5.28

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

35.53

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1928-44-5
NORMAN SUSDAT
FDA SRS	NC48Z1B15S
PubChem	15996
ChemSpider	15197.0

Resources

Reference

CAS NUMBER

1928-44-5

NORMAN SUSDAT

FDA SRS

NC48Z1B15S

PubChem

15996

ChemSpider

15197.0

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-D-OCTYL [ISO]

Structure

Physicochemical Descriptors

Cross References