EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	01D72QQ73D
EPA CompTox	DTXSID3040304

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

01D72QQ73D

EPA CompTox

DTXSID3040304


InChI Key	QCQPGRMMDFIQMB-BNKHGGMYSA-N
Smiles	CNC(=O)ON=C1/[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2
InChI	InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)/b14-9-/t5-,6-,7-,8+/m1/s1

InChI Key

QCQPGRMMDFIQMB-BNKHGGMYSA-N

Smiles

CNC(=O)ON=C1/[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2

InChI

InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)/b14-9-/t5-,6-,7-,8+/m1/s1

Property Name	Value
Molecular Formula	C10H12ClN3O2
Molecular Weight	241.06
AlogP	1.69
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	77.97
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H12ClN3O2

Molecular Weight

241.06

AlogP

1.69

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

77.97

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	15271-41-7
NORMAN SUSDAT
FDA SRS	01D72QQ73D
PubChem	9576757
ChemSpider	7851198.0

Resources

Reference

CAS NUMBER

15271-41-7

NORMAN SUSDAT

FDA SRS

01D72QQ73D

PubChem

9576757

ChemSpider

7851198.0

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

TRANID

Structure

Physicochemical Descriptors

Cross References