EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q89W4BPU12

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q89W4BPU12


InChI Key	RKZULGKMTDEQNJ-UHFFFAOYSA-N
Smiles	O=C(OCCCCCC(C)C)CCCOC1=CC=C(Cl)C=C1Cl
InChI	InChI=1/C18H26Cl2O3/c1-14(2)7-4-3-5-11-23-18(21)8-6-12-22-17-10-9-15(19)13-16(17)20/h9-10,13-14H,3-8,11-12H2,1-2H3

InChI Key

RKZULGKMTDEQNJ-UHFFFAOYSA-N

Smiles

O=C(OCCCCCC(C)C)CCCOC1=CC=C(Cl)C=C1Cl

InChI

InChI=1/C18H26Cl2O3/c1-14(2)7-4-3-5-11-23-18(21)8-6-12-22-17-10-9-15(19)13-16(17)20/h9-10,13-14H,3-8,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C18H26Cl2O3
Molecular Weight	360.13
AlogP	5.91
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	35.53
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H26Cl2O3

Molecular Weight

360.13

AlogP

5.91

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

35.53

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1320-15-6
NORMAN SUSDAT
FDA SRS	Q89W4BPU12
PubChem	560105

Resources

Reference

CAS NUMBER

1320-15-6

NORMAN SUSDAT

FDA SRS

Q89W4BPU12

PubChem

560105

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

ISOOCTYL 4-(2,4-DICHLOROPHENOXY)BUTYRATE

Structure

Physicochemical Descriptors

Cross References