EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	070818R7PB
EPA CompTox	DTXSID30183138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

070818R7PB

EPA CompTox

DTXSID30183138


InChI Key	VPAYQWRBBOGGPY-UHFFFAOYSA-N
Smiles	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl
InChI	InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

InChI Key

VPAYQWRBBOGGPY-UHFFFAOYSA-N

Smiles

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3Cl

InChI

InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

Property Name	Value
Molecular Formula	C16H12Cl2N2O1
Molecular Weight	318.03
AlogP	3.81
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	32.67
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H12Cl2N2O1

Molecular Weight

318.03

AlogP

3.81

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

32.67

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2894-68-0
NORMAN SUSDAT
FDA SRS	070818R7PB
PubChem	76168
ChemSpider	68652.0

Resources

Reference

CAS NUMBER

2894-68-0

NORMAN SUSDAT

FDA SRS

070818R7PB

PubChem

76168

ChemSpider

68652.0

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

2-CHLORODIAZEPAM

Structure

Physicochemical Descriptors

Cross References