EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O91W32476G
EPA CompTox	DTXSID70183137

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O91W32476G

EPA CompTox

DTXSID70183137


InChI Key	CHIFCDOIPRCHCF-UHFFFAOYSA-N
Smiles	Clc1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1
InChI	InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

InChI Key

CHIFCDOIPRCHCF-UHFFFAOYSA-N

Smiles

Clc1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1

InChI

InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)

Property Name	Value
Molecular Formula	C15H10Cl2N2O1
Molecular Weight	304.02
AlogP	4.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	44.95
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H10Cl2N2O1

Molecular Weight

304.02

AlogP

4.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

44.95

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2894-67-9
NORMAN SUSDAT
FDA SRS	O91W32476G
PubChem	17925
ChemSpider	16929.0

Resources

Reference

CAS NUMBER

2894-67-9

NORMAN SUSDAT

FDA SRS

O91W32476G

PubChem

17925

ChemSpider

16929.0

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

DELORAZEPAM

Structure

Physicochemical Descriptors

Cross References