EcoDrugPlus


Keyword(s):	Human Neurotoxin ; Natural Toxins
Molecule Category	Free-form
UNII	79JC6ZX2R6
EPA CompTox	DTXSID80897233

Keyword(s):

Human Neurotoxin ; Natural Toxins

Molecule Category

Free-form

UNII

79JC6ZX2R6

EPA CompTox

DTXSID80897233


InChI Key	PHYRFZDJEDWWKT-UJWQCDCRSA-N
Smiles	CC[C@@H](C)C(=O)N(C)CC[C@@H](C)C[C@H](C)[C@H](C)CC1=N[C@@H](CS1)C=C
InChI	InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1

InChI Key

PHYRFZDJEDWWKT-UJWQCDCRSA-N

Smiles

CC[C@@H](C)C(=O)N(C)CC[C@@H](C)C[C@H](C)[C@H](C)CC1=N[C@@H](CS1)C=C

InChI

InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1

Property Name	Value
Molecular Formula	C21H38N2OS
Molecular Weight	366.27
AlogP	5.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	32.67
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H38N2OS

Molecular Weight

366.27

AlogP

5.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

32.67

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	247184-89-0
NORMAN SUSDAT
FDA SRS	79JC6ZX2R6

Resources

Reference

CAS NUMBER

247184-89-0

NORMAN SUSDAT

FDA SRS

79JC6ZX2R6

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

KALKITOXIN

Structure

Physicochemical Descriptors

Cross References