EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6129G97EO
EPA CompTox	DTXSID9058078

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6129G97EO

EPA CompTox

DTXSID9058078


InChI Key	MKNJWAXSYGAMGJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3

InChI Key

MKNJWAXSYGAMGJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3

Property Name	Value
Molecular Formula	C18H23Cl5O2
Molecular Weight	446.01
AlogP	8.78
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	26.3
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H23Cl5O2

Molecular Weight

446.01

AlogP

8.78

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

26.3

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	3772-94-9
NORMAN SUSDAT
FDA SRS	W6129G97EO
PubChem	62524
ChemSpider	56298.0

Resources

Reference

CAS NUMBER

3772-94-9

NORMAN SUSDAT

FDA SRS

W6129G97EO

PubChem

62524

ChemSpider

56298.0

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...

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Last update: Monday, 3 November 2025

PENTACHLOROPHENYL LAURATE

Structure

Physicochemical Descriptors

Cross References