EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	3P2YEH7QBV
EPA CompTox	DTXSID70678553

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

3P2YEH7QBV

EPA CompTox

DTXSID70678553


InChI Key	NILHUXIFTLLDPJ-TXDDJGQJSA-N
Smiles	NC(=O)OC[C@@H]1N=C(N)N2CC[C@@H](O)C22NC(N)=N[C@@H]12
InChI	InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5+,6-,10?/m0/s1

InChI Key

NILHUXIFTLLDPJ-TXDDJGQJSA-N

Smiles

NC(=O)OC[C@@H]1N=C(N)N2CC[C@@H](O)C22NC(N)=N[C@@H]12

InChI

InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5+,6-,10?/m0/s1

Property Name	Value
Molecular Formula	C10H17N7O3
Molecular Weight	283.14
AlogP	-2.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	2.0
Polar Surface Area	160.57
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H17N7O3

Molecular Weight

283.14

AlogP

-2.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

2.0

Polar Surface Area

160.57

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	75420-34-7
NORMAN SUSDAT
FDA SRS	3P2YEH7QBV

Resources

Reference

CAS NUMBER

75420-34-7

NORMAN SUSDAT

FDA SRS

3P2YEH7QBV

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SAXITOXINOL

Structure

Physicochemical Descriptors

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