EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YNF83VN1RL
EPA CompTox	DTXSID7041097

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YNF83VN1RL

EPA CompTox

DTXSID7041097


InChI Key	RAVIZVQZGXBOQO-UHFFFAOYSA-N
Smiles	CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl
InChI	InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

InChI Key

RAVIZVQZGXBOQO-UHFFFAOYSA-N

Smiles

CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

InChI

InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

Property Name	Value
Molecular Formula	C21H21Cl1N2O1
Molecular Weight	352.13
AlogP	5.43
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	33.2
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H21Cl1N2O1

Molecular Weight

352.13

AlogP

5.43

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

33.2

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	85532-75-8
NORMAN SUSDAT
FDA SRS	YNF83VN1RL
PubChem	1345
ChemSpider	1305.0

Resources

Reference

CAS NUMBER

85532-75-8

NORMAN SUSDAT

FDA SRS

YNF83VN1RL

PubChem

1345

ChemSpider

1305.0

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

PK 11195

Structure

Physicochemical Descriptors

Cross References