EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID20213695

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID20213695


InChI Key	GUVVOTFAZHZDHR-UHFFFAOYSA-M
Smiles	CC[N+]1(CCO)CC1.[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)S([O-])(=O)=O)[N+]([O-])=O
InChI	InChI=1S/C6H3N3O9S.C6H14NO/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-2-7(3-4-7)5-6-8/h1-2H,(H,16,17,18);8H,2-6H2,1H3/q;+1/p-1

InChI Key

GUVVOTFAZHZDHR-UHFFFAOYSA-M

Smiles

CC[N+]1(CCO)CC1.[O-][N+](=O)C1=CC(=C(C(=C1)[N+]([O-])=O)S([O-])(=O)=O)[N+]([O-])=O

InChI

InChI=1S/C6H3N3O9S.C6H14NO/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;1-2-7(3-4-7)5-6-8/h1-2H,(H,16,17,18);8H,2-6H2,1H3/q;+1/p-1

Property Name	Value
Molecular Formula	C12H16N4O10S
Molecular Weight	408.06
AlogP	0.14
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	206.85
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C12H16N4O10S

Molecular Weight

408.06

AlogP

0.14

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

206.85

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	63918-38-7
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

63918-38-7

NORMAN SUSDAT

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

AZIRIDINIUM, 1-ETHYL-1-(2-HYDROXYETHYL)-, 2,4,6-TRINITROBENZENESULFONATE

Structure

Physicochemical Descriptors

Cross References