EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	12I0HHE2ZY
EPA CompTox	DTXSID7023308

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

12I0HHE2ZY

EPA CompTox

DTXSID7023308


InChI Key	LMINNBXUMGNKMM-UHFFFAOYSA-N
Smiles	CN1c2c(Sc3c1cc(CC(=O)O)cc3)cccc2
InChI	InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)

InChI Key

LMINNBXUMGNKMM-UHFFFAOYSA-N

Smiles

CN1c2c(Sc3c1cc(CC(=O)O)cc3)cccc2

InChI

InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C15H13N1O2S1
Molecular Weight	271.07
AlogP	3.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	40.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H13N1O2S1

Molecular Weight

271.07

AlogP

3.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

40.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	13993-65-2
NORMAN SUSDAT
FDA SRS	12I0HHE2ZY
PubChem	4164
ChemSpider	4020.0

Resources

Reference

CAS NUMBER

13993-65-2

NORMAN SUSDAT

FDA SRS

12I0HHE2ZY

PubChem

4164

ChemSpider

4020.0

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

METIAZINIC ACID

Structure

Physicochemical Descriptors

Cross References