EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7892ZN5G41

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7892ZN5G41


InChI Key	CDHPJPITFVZAHH-HNTPYOOUSA-N
Smiles	CC(C)C(=O)NC1=CC(/C(=O)C=C1)=C/2Nc3cc(Cl)ccc3O2
InChI	InChI=1S/C17H15ClN2O3/c1-9(2)16(22)19-11-4-5-14(21)12(8-11)17-20-13-7-10(18)3-6-15(13)23-17/h3-7,9,20H,8H2,1-2H3/b17-12-,19-11-

InChI Key

CDHPJPITFVZAHH-HNTPYOOUSA-N

Smiles

CC(C)C(=O)NC1=CC(/C(=O)C=C1)=C/2Nc3cc(Cl)ccc3O2

InChI

InChI=1S/C17H15ClN2O3/c1-9(2)16(22)19-11-4-5-14(21)12(8-11)17-20-13-7-10(18)3-6-15(13)23-17/h3-7,9,20H,8H2,1-2H3/b17-12-,19-11-

Property Name	Value
Molecular Formula	C17H15Cl1N2O3
Molecular Weight	330.08
AlogP	3.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.76
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H15Cl1N2O3

Molecular Weight

330.08

AlogP

3.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.76

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6019-06-3
NORMAN SUSDAT
FDA SRS	7892ZN5G41

Resources

Reference

CAS NUMBER

6019-06-3

NORMAN SUSDAT

FDA SRS

7892ZN5G41

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

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Structure

Physicochemical Descriptors

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