EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O1R2462WA0
EPA CompTox	DTXSID30863286

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O1R2462WA0

EPA CompTox

DTXSID30863286


InChI Key	HAHOPPGVHWVBRR-UHFFFAOYSA-N
Smiles	NC1=NCC(O1)c1ccc(Cl)cc1
InChI	InChI=1S/C9H9ClN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)

InChI Key

HAHOPPGVHWVBRR-UHFFFAOYSA-N

Smiles

NC1=NCC(O1)c1ccc(Cl)cc1

InChI

InChI=1S/C9H9ClN2O/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-4,8H,5H2,(H2,11,12)

Property Name	Value
Molecular Formula	C9H9Cl1N2O1
Molecular Weight	196.04
AlogP	1.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	45.11
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9Cl1N2O1

Molecular Weight

196.04

AlogP

1.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

45.11

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3876-10-6
NORMAN SUSDAT
FDA SRS	O1R2462WA0
PubChem	19752
ChemSpider	18605.0

Resources

Reference

CAS NUMBER

3876-10-6

NORMAN SUSDAT

FDA SRS

O1R2462WA0

PubChem

19752

ChemSpider

18605.0

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

CLOMINOREX

Structure

Physicochemical Descriptors

Cross References