EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U0COM4319X
EPA CompTox	DTXSID90932240

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U0COM4319X

EPA CompTox

DTXSID90932240


InChI Key	CEYGCFLPQFNPST-UHFFFAOYSA-N
Smiles	CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4
InChI	InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3

InChI Key

CEYGCFLPQFNPST-UHFFFAOYSA-N

Smiles

CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O)C4=CC=CC=C4

InChI

InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3

Property Name	Value
Molecular Formula	C17H13Cl1N4O1
Molecular Weight	324.08
AlogP	3.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H13Cl1N4O1

Molecular Weight

324.08

AlogP

3.07

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	30896-57-2
NORMAN SUSDAT
FDA SRS	U0COM4319X
PubChem	182017
ChemSpider	158315.0

Resources

Reference

CAS NUMBER

30896-57-2

NORMAN SUSDAT

FDA SRS

U0COM4319X

PubChem

182017

ChemSpider

158315.0

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

4-HYDROXYALPRAZOLAM

Structure

Physicochemical Descriptors

Cross References