EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20232745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20232745


InChI Key	OVVRQDDFAJNUGP-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1N)C(=O)c1cccs1
InChI	InChI=1S/C11H10N2OS/c12-8-4-3-7(6-9(8)13)11(14)10-2-1-5-15-10/h1-6H,12-13H2

InChI Key

OVVRQDDFAJNUGP-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1N)C(=O)c1cccs1

InChI

InChI=1S/C11H10N2OS/c12-8-4-3-7(6-9(8)13)11(14)10-2-1-5-15-10/h1-6H,12-13H2

Property Name	Value
Molecular Formula	C11H10N2O1S1
Molecular Weight	218.05
AlogP	2.14
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	69.11
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H10N2O1S1

Molecular Weight

218.05

AlogP

2.14

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

69.11

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	83846-78-0
NORMAN SUSDAT
PubChem	612694
ChemSpider	532604.0

Resources

Reference

CAS NUMBER

83846-78-0

NORMAN SUSDAT

PubChem

612694

ChemSpider

532604.0

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

(3,4-DIAMINOPHENYL) (2-THIENYL) KETONE

Structure

Physicochemical Descriptors

Cross References