EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	759N8462G8
EPA CompTox	DTXSID30894873

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

759N8462G8

EPA CompTox

DTXSID30894873


InChI Key	UTEFBSAVJNEPTR-RGEXLXHISA-N
Smiles	CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl
InChI	InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-

InChI Key

UTEFBSAVJNEPTR-RGEXLXHISA-N

Smiles

CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl

InChI

InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-

Property Name	Value
Molecular Formula	C23H21Cl1N6O3
Molecular Weight	464.14
AlogP	2.93
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	94.65
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H21Cl1N6O3

Molecular Weight

464.14

AlogP

2.93

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

94.65

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	61197-73-7
NORMAN SUSDAT
FDA SRS	759N8462G8
PubChem	3033860
ChemSpider	2298440.0

Resources

Reference

CAS NUMBER

61197-73-7

NORMAN SUSDAT

FDA SRS

759N8462G8

PubChem

3033860

ChemSpider

2298440.0

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

LOPRAZOLAM

Structure

Physicochemical Descriptors

Cross References