EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KR213D4U0S
EPA CompTox	DTXSID1044489

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KR213D4U0S

EPA CompTox

DTXSID1044489


InChI Key	DUKFVQOOMKTADZ-ZGCWVLQWSA-N
Smiles	Cc1ccc(cc1)N1C(=O)NC(=O)C(=CC=Cc2ccccc2[N+]([O-])=O)C1=O
InChI	InChI=1S/C20H15N3O5/c1-13-9-11-15(12-10-13)22-19(25)16(18(24)21-20(22)26)7-4-6-14-5-2-3-8-17(14)23(27)28/h2-12H,1H3,(H,21,24,26)/b6-4+,16-7-

InChI Key

DUKFVQOOMKTADZ-ZGCWVLQWSA-N

Smiles

Cc1ccc(cc1)N1C(=O)NC(=O)C(=CC=Cc2ccccc2[N+]([O-])=O)C1=O

InChI

InChI=1S/C20H15N3O5/c1-13-9-11-15(12-10-13)22-19(25)16(18(24)21-20(22)26)7-4-6-14-5-2-3-8-17(14)23(27)28/h2-12H,1H3,(H,21,24,26)/b6-4+,16-7-

Property Name	Value
Molecular Formula	C20H15N3O5
Molecular Weight	377.1
AlogP	3.97
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	113.11
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H15N3O5

Molecular Weight

377.1

AlogP

3.97

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

113.11

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	5810-11-7
NORMAN SUSDAT
FDA SRS	KR213D4U0S
PubChem	2201931
ChemSpider	1644398.0

Resources

Reference

CAS NUMBER

5810-11-7

NORMAN SUSDAT

FDA SRS

KR213D4U0S

PubChem

2201931

ChemSpider

1644398.0

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

2-CHLORO-N,N-DIMETHYLACETOACETAMIDE

Structure

Physicochemical Descriptors

Cross References