EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7ZRJ2BMC6X

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7ZRJ2BMC6X


InChI Key	ZLIAWSCQKUNLSI-UHFFFAOYSA-N
Smiles	Cc1ncc(CO)c(C2NC(CCS2)C(O)=O)c1O
InChI	InChI=1S/C12H16N2O4S/c1-6-10(16)9(7(5-15)4-13-6)11-14-8(12(17)18)2-3-19-11/h4,8,11,14-16H,2-3,5H2,1H3,(H,17,18)

InChI Key

ZLIAWSCQKUNLSI-UHFFFAOYSA-N

Smiles

Cc1ncc(CO)c(C2NC(CCS2)C(O)=O)c1O

InChI

InChI=1S/C12H16N2O4S/c1-6-10(16)9(7(5-15)4-13-6)11-14-8(12(17)18)2-3-19-11/h4,8,11,14-16H,2-3,5H2,1H3,(H,17,18)

Property Name	Value
Molecular Formula	C12H16N2O4S1
Molecular Weight	284.08
AlogP	0.77
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	102.68
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H16N2O4S1

Molecular Weight

284.08

AlogP

0.77

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

102.68

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	14785-50-3
NORMAN SUSDAT
FDA SRS	7ZRJ2BMC6X

Resources

Reference

CAS NUMBER

14785-50-3

NORMAN SUSDAT

FDA SRS

7ZRJ2BMC6X

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

TIAPIRINOL

Structure

Physicochemical Descriptors

Cross References