EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	8K0I04919X
EPA CompTox	DTXSID4038762

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

8K0I04919X

EPA CompTox

DTXSID4038762


InChI Key	UIERGBJEBXXIGO-UHFFFAOYSA-N
Smiles	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]
InChI	InChI=1/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1

InChI Key

UIERGBJEBXXIGO-UHFFFAOYSA-N

Smiles

Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[O-][N+](=O)[O-]

InChI

InChI=1/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1

Property Name	Value
Molecular Formula	C12H17N5O4S
Molecular Weight	327.1
AlogP	0.2
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	142.84
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H17N5O4S

Molecular Weight

327.1

AlogP

0.2

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

142.84

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	532-43-4
NORMAN SUSDAT
FDA SRS	8K0I04919X

Resources

Reference

CAS NUMBER

532-43-4

NORMAN SUSDAT

FDA SRS

8K0I04919X

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

THIAMINE NITRATE

Structure

Physicochemical Descriptors

Cross References