EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VN7N5Y32SC
EPA CompTox	DTXSID2069313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VN7N5Y32SC

EPA CompTox

DTXSID2069313


InChI Key	YCUUYCDRYVMBGY-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)CC(=O)Nc1c(Cl)ccc(N)c1
InChI	InChI=1S/C13H17ClN2O2/c1-13(2,3)11(17)7-12(18)16-10-6-8(15)4-5-9(10)14/h4-6H,7,15H2,1-3H3,(H,16,18)

InChI Key

YCUUYCDRYVMBGY-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)CC(=O)Nc1c(Cl)ccc(N)c1

InChI

InChI=1S/C13H17ClN2O2/c1-13(2,3)11(17)7-12(18)16-10-6-8(15)4-5-9(10)14/h4-6H,7,15H2,1-3H3,(H,16,18)

Property Name	Value
Molecular Formula	C13H17Cl1N2O2
Molecular Weight	268.1
AlogP	3.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	75.68
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H17Cl1N2O2

Molecular Weight

268.1

AlogP

3.52

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

75.68

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	59191-99-0
NORMAN SUSDAT
FDA SRS	VN7N5Y32SC
PubChem	100980
ChemSpider	91230.0

Resources

Reference

CAS NUMBER

59191-99-0

NORMAN SUSDAT

FDA SRS

VN7N5Y32SC

PubChem

100980

ChemSpider

91230.0

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...

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Last update: Monday, 3 November 2025

PENTANAMIDE, N-(5-AMINO-2-CHLOROPHENYL)-4,4-DIMETHYL-3-OXO-

Structure

Physicochemical Descriptors

Cross References