EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CHL1AXQ9DY
EPA CompTox	DTXSID7058179

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CHL1AXQ9DY

EPA CompTox

DTXSID7058179


InChI Key	ROZUQUDEWZIBHV-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1c(Cl)c(Cl)ccc1
InChI	InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)

InChI Key

ROZUQUDEWZIBHV-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1c(Cl)c(Cl)ccc1

InChI

InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)

Property Name	Value
Molecular Formula	C14H5Cl6N1O3
Molecular Weight	444.84
AlogP	6.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	69.89
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H5Cl6N1O3

Molecular Weight

444.84

AlogP

6.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

69.89

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	76280-91-6
NORMAN SUSDAT
FDA SRS	CHL1AXQ9DY
PubChem	53469
ChemSpider	48292.0

Resources

Reference

CAS NUMBER

76280-91-6

NORMAN SUSDAT

FDA SRS

CHL1AXQ9DY

PubChem

53469

ChemSpider

48292.0

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

TECLOFTALAM

Structure

Physicochemical Descriptors

Cross References