EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RH5KI819JG
EPA CompTox	DTXSID40194957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RH5KI819JG

EPA CompTox

DTXSID40194957


InChI Key	OVEVHVURWWTPFC-UHFFFAOYSA-N
Smiles	COC(=S)NCCn1c(C)ncc1[N+](=O)[O-]
InChI	InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)

InChI Key

OVEVHVURWWTPFC-UHFFFAOYSA-N

Smiles

COC(=S)NCCn1c(C)ncc1[N+](=O)[O-]

InChI

InChI=1S/C8H12N4O3S/c1-6-10-5-7(12(13)14)11(6)4-3-9-8(16)15-2/h5H,3-4H2,1-2H3,(H,9,16)

Property Name	Value
Molecular Formula	C8H12N4O3S1
Molecular Weight	244.06
AlogP	1.03
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	82.55
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H12N4O3S1

Molecular Weight

244.06

AlogP

1.03

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

82.55

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	42116-76-7
NORMAN SUSDAT
FDA SRS	RH5KI819JG
PubChem	3032998
ChemSpider	2297829.0

Resources

Reference

CAS NUMBER

42116-76-7

NORMAN SUSDAT

FDA SRS

RH5KI819JG

PubChem

3032998

ChemSpider

2297829.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CARNIDAZOLE

Structure

Physicochemical Descriptors

Cross References