EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D51WO0G0L4
EPA CompTox	DTXSID20863674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D51WO0G0L4

EPA CompTox

DTXSID20863674


InChI Key	XDDJGVMJFWAHJX-UHFFFAOYSA-N
Smiles	OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChI	InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)

InChI Key

XDDJGVMJFWAHJX-UHFFFAOYSA-N

Smiles

OC(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O

InChI

InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)

Property Name	Value
Molecular Formula	C16H11Cl1N2O3
Molecular Weight	314.05
AlogP	3.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	82.25
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H11Cl1N2O3

Molecular Weight

314.05

AlogP

3.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

82.25

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	23887-31-2
NORMAN SUSDAT
FDA SRS	D51WO0G0L4
PubChem	2809
ChemSpider	2707.0

Resources

Reference

CAS NUMBER

23887-31-2

NORMAN SUSDAT

FDA SRS

D51WO0G0L4

PubChem

2809

ChemSpider

2707.0

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

CLORAZEPATE

Structure

Physicochemical Descriptors

Cross References