EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	62LA9436UJ
EPA CompTox	DTXSID3072793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

62LA9436UJ

EPA CompTox

DTXSID3072793


InChI Key	HAXFPURYCXTEKO-UHFFFAOYSA-N
Smiles	Cc1cc(cc(C)c1N)C(=C2C=C(C)C(=N)C(=C2)C)c3c(Cl)cccc3Cl.O[P](O)(O)=O
InChI	InChI=1S/C23H22Cl2N2/c1-12-8-16(9-13(2)22(12)26)20(21-18(24)6-5-7-19(21)25)17-10-14(3)23(27)15(4)11-17/h5-11,26H,27H2,1-4H3

InChI Key

HAXFPURYCXTEKO-UHFFFAOYSA-N

Smiles

Cc1cc(cc(C)c1N)C(=C2C=C(C)C(=N)C(=C2)C)c3c(Cl)cccc3Cl.O[P](O)(O)=O

InChI

InChI=1S/C23H22Cl2N2/c1-12-8-16(9-13(2)22(12)26)20(21-18(24)6-5-7-19(21)25)17-10-14(3)23(27)15(4)11-17/h5-11,26H,27H2,1-4H3

Property Name	Value
Molecular Formula	C23H22Cl2N2
Molecular Weight	396.12
AlogP	6.92
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.87
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H22Cl2N2

Molecular Weight

396.12

AlogP

6.92

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.87

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	74578-10-2
NORMAN SUSDAT
FDA SRS	62LA9436UJ

Resources

Reference

CAS NUMBER

74578-10-2

NORMAN SUSDAT

FDA SRS

62LA9436UJ

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

HC BLUE NO. 15

Structure

Physicochemical Descriptors

Cross References