EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0068812

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0068812


InChI Key	NCXVXMAFSITODE-UHFFFAOYSA-N
Smiles	CCN(CC)c1cc(C)c(cc1)C(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C19H17Cl4NO3/c1-4-24(5-2)10-6-7-11(9(3)8-10)18(25)12-13(19(26)27)15(21)17(23)16(22)14(12)20/h6-8H,4-5H2,1-3H3,(H,26,27)

InChI Key

NCXVXMAFSITODE-UHFFFAOYSA-N

Smiles

CCN(CC)c1cc(C)c(cc1)C(=O)c1c(C(=O)O)c(Cl)c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C19H17Cl4NO3/c1-4-24(5-2)10-6-7-11(9(3)8-10)18(25)12-13(19(26)27)15(21)17(23)16(22)14(12)20/h6-8H,4-5H2,1-3H3,(H,26,27)

Property Name	Value
Molecular Formula	C19H17Cl4N1O3
Molecular Weight	447.0
AlogP	6.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	57.61
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H17Cl4N1O3

Molecular Weight

447.0

AlogP

6.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

57.61

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	52830-71-4
NORMAN SUSDAT
PubChem	104336
ChemSpider	93457.0

Resources

Reference

CAS NUMBER

52830-71-4

NORMAN SUSDAT

PubChem

104336

ChemSpider

93457.0

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, 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

BENZOIC ACID, 2,3,4,5-TETRACHLORO-6-[4-(DIETHYLAMINO)-2-METHYLBENZOYL]-

Structure

Physicochemical Descriptors

Cross References