EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HYD29H82B5
EPA CompTox	DTXSID6069587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HYD29H82B5

EPA CompTox

DTXSID6069587


InChI Key	RKOKREQSBUSBRK-UHFFFAOYSA-N
Smiles	OC(=O)CN1CC(=O)N(C1=S)c1ccccc1
InChI	InChI=1S/C11H10N2O3S/c14-9-6-12(7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)

InChI Key

RKOKREQSBUSBRK-UHFFFAOYSA-N

Smiles

OC(=O)CN1CC(=O)N(C1=S)c1ccccc1

InChI

InChI=1S/C11H10N2O3S/c14-9-6-12(7-10(15)16)11(17)13(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)

Property Name	Value
Molecular Formula	C11H10N2O3S1
Molecular Weight	250.04
AlogP	0.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	60.85
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H10N2O3S1

Molecular Weight

250.04

AlogP

0.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

60.85

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	62609-86-3
NORMAN SUSDAT
FDA SRS	HYD29H82B5
PubChem	73139
ChemSpider	65915.0

Resources

Reference

CAS NUMBER

62609-86-3

NORMAN SUSDAT

FDA SRS

HYD29H82B5

PubChem

73139

ChemSpider

65915.0

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

1-IMIDAZOLIDINEACETIC ACID, 4-OXO-3-PHENYL-2-THIOXO-

Structure

Physicochemical Descriptors

Cross References