EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	LBHWUDRAIQBYHH-UHFFFAOYSA-N
Smiles	COCC(=O)Nc1cc(Sc2ccccc2)ccc1[N+]([O-])=O
InChI	InChI=1S/C15H14N2O4S/c1-21-10-15(18)16-13-9-12(7-8-14(13)17(19)20)22-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)

InChI Key

LBHWUDRAIQBYHH-UHFFFAOYSA-N

Smiles

COCC(=O)Nc1cc(Sc2ccccc2)ccc1[N+]([O-])=O

InChI

InChI=1S/C15H14N2O4S/c1-21-10-15(18)16-13-9-12(7-8-14(13)17(19)20)22-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)

Property Name	Value
Molecular Formula	C15H14N2O4S1
Molecular Weight	318.07
AlogP	3.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	84.96
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H14N2O4S1

Molecular Weight

318.07

AlogP

3.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

84.96

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	63470-85-9
NORMAN SUSDAT
PubChem	3017426
ChemSpider	2285171.0

Resources

Reference

CAS NUMBER

63470-85-9

NORMAN SUSDAT

PubChem

3017426

ChemSpider

2285171.0

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

2-METHOXY-N-[2-NITRO-5-(PHENYLTHIO)PHENYL]ACETAMIDE

Structure

Physicochemical Descriptors

Cross References