EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S0017J6E25
EPA CompTox	DTXSID8024317

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S0017J6E25

EPA CompTox

DTXSID8024317


InChI Key	NBQCNZYJJMBDKY-UHFFFAOYSA-N
Smiles	Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C
InChI	InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)

InChI Key

NBQCNZYJJMBDKY-UHFFFAOYSA-N

Smiles

Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C

InChI

InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)

Property Name	Value
Molecular Formula	C9H13Cl1N2O2
Molecular Weight	216.07
AlogP	1.67
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	55.12
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H13Cl1N2O2

Molecular Weight

216.07

AlogP

1.67

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

55.12

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5902-51-2
NORMAN SUSDAT
FDA SRS	S0017J6E25
PubChem	22188
ChemSpider	20830.0

Resources

Reference

CAS NUMBER

5902-51-2

NORMAN SUSDAT

FDA SRS

S0017J6E25

PubChem

22188

ChemSpider

20830.0

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

TERBACIL

Structure

Physicochemical Descriptors

Cross References