EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6ET4K804XA
EPA CompTox	DTXSID001043100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6ET4K804XA

EPA CompTox

DTXSID001043100


InChI Key	NKPCAAMLVDTZOB-ZHACJKMWSA-N
Smiles	CC(NC(=O)C=CC(O)=O)C(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2
InChI	InChI=1S/C20H19Cl2NO3/c1-13(23-19(24)10-11-20(25)26)18(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-11,13,18H,12H2,1H3,(H,23,24)(H,25,26)/b11-10+

InChI Key

NKPCAAMLVDTZOB-ZHACJKMWSA-N

Smiles

CC(NC(=O)C=CC(O)=O)C(Cc1ccc(Cl)cc1)c2ccc(Cl)cc2

InChI

InChI=1S/C20H19Cl2NO3/c1-13(23-19(24)10-11-20(25)26)18(15-4-8-17(22)9-5-15)12-14-2-6-16(21)7-3-14/h2-11,13,18H,12H2,1H3,(H,23,24)(H,25,26)/b11-10+

Property Name	Value
Molecular Formula	C20H19Cl2N1O3
Molecular Weight	391.07
AlogP	5.31
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	69.89
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H19Cl2N1O3

Molecular Weight

391.07

AlogP

5.31

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

69.89

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	148-07-2
NORMAN SUSDAT
FDA SRS	6ET4K804XA

Resources

Reference

CAS NUMBER

148-07-2

NORMAN SUSDAT

FDA SRS

6ET4K804XA

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

BENZMALECENE

Structure

Physicochemical Descriptors

Cross References