EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	79P8RG57TP
EPA CompTox	DTXSID0069751

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

79P8RG57TP

EPA CompTox

DTXSID0069751


InChI Key	HJVPUVSOKRKPPC-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)CC(=O)Nc1c(Cl)ccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C13H15ClN2O4/c1-13(2,3)11(17)7-12(18)15-10-6-8(16(19)20)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,15,18)

InChI Key

HJVPUVSOKRKPPC-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)CC(=O)Nc1c(Cl)ccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C13H15ClN2O4/c1-13(2,3)11(17)7-12(18)15-10-6-8(16(19)20)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,15,18)

Property Name	Value
Molecular Formula	C13H15Cl1N2O4
Molecular Weight	298.07
AlogP	3.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	92.8
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H15Cl1N2O4

Molecular Weight

298.07

AlogP

3.84

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

92.8

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63163-96-2
NORMAN SUSDAT
FDA SRS	79P8RG57TP
PubChem	96110
ChemSpider	86755.0

Resources

Reference

CAS NUMBER

63163-96-2

NORMAN SUSDAT

FDA SRS

79P8RG57TP

PubChem

96110

ChemSpider

86755.0

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-(2-CHLORO-5-NITROPHENYL)-4,4-DIMETHYL-3-OXO-

Structure

Physicochemical Descriptors

Cross References