EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID00153308

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID00153308


InChI Key	SMRRZCDAKFXMBE-LTRPLHCISA-L
Smiles	CCN(CC[N+](C)(C)C)c1ccc(cc1)/N=N/c2nn(c[n+]2C)C.[O-]S(=O)(=O)[O-]
InChI	InChI=1S/C17H29N7/c1-7-23(12-13-24(4,5)6)16-10-8-15(9-11-16)18-19-17-20-22(3)14-21(17)2/h8-11,14H,7,12-13H2,1-6H3/q+2/b19-18+

InChI Key

SMRRZCDAKFXMBE-LTRPLHCISA-L

Smiles

CCN(CC[N+](C)(C)C)c1ccc(cc1)/N=N/c2nn(c[n+]2C)C.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C17H29N7/c1-7-23(12-13-24(4,5)6)16-10-8-15(9-11-16)18-19-17-20-22(3)14-21(17)2/h8-11,14H,7,12-13H2,1-6H3/q+2/b19-18+

Property Name	Value
Molecular Formula	C17H29N7
Molecular Weight	331.25
AlogP	2.19
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	49.66
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H29N7

Molecular Weight

331.25

AlogP

2.19

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

49.66

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	121575-62-0
NORMAN SUSDAT
ChemSpider	57463070.0

Resources

Reference

CAS NUMBER

121575-62-0

NORMAN SUSDAT

ChemSpider

57463070.0

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...

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Last update: Monday, 3 November 2025

1H-1,2,4-TRIAZOLIUM, 3(OR 5)-((4-(ETHYL(2-(TRIMETHYLAMMONIO)ETHYL)AMINO)PHENYL)AZO)-1,4-DIMETHYL-, SULFATE (1:1)

Structure

Physicochemical Descriptors

Cross References