EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	9M416Z9QNR
EPA CompTox	DTXSID0045599

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

9M416Z9QNR

EPA CompTox

DTXSID0045599


InChI Key	NMVPEQXCMGEDNH-TZVUEUGBSA-N
Smiles	O.O.O.O.O.CC(C)(ON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O
InChI	InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1

InChI Key

NMVPEQXCMGEDNH-TZVUEUGBSA-N

Smiles

O.O.O.O.O.CC(C)(ON=C(/C(=O)N[C@H]1[C@H]2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O

InChI

InChI=1S/C22H22N6O7S2.5H2O/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;;;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);5*1H2/b26-13-;;;;;/t14-,18-;;;;;/m1...../s1

Property Name	Value
Molecular Formula	C22H32N6O12S2
Molecular Weight	636.15
AlogP	-4.75
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	352.94
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C22H32N6O12S2

Molecular Weight

636.15

AlogP

-4.75

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

352.94

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	78439-06-2
NORMAN SUSDAT
FDA SRS	9M416Z9QNR

Resources

Reference

CAS NUMBER

78439-06-2

NORMAN SUSDAT

FDA SRS

9M416Z9QNR

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

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Structure

Physicochemical Descriptors

Cross References