EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
EPA CompTox	DTXSID70190780

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

EPA CompTox

DTXSID70190780


InChI Key	LUBUTTBEBGYNJN-UHFFFAOYSA-N
Smiles	CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1.COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC
InChI	InChI=1S/C12H13ClN4.C12H14N4O4S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-6H,2H2,1H3,(H4,14,15,16,17);3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

LUBUTTBEBGYNJN-UHFFFAOYSA-N

Smiles

CCC1=C(C(N)=NC(N)=N1)C1=CC=C(Cl)C=C1.COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1OC

InChI

InChI=1S/C12H13ClN4.C12H14N4O4S/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7;1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-6H,2H2,1H3,(H4,14,15,16,17);3-7H,13H2,1-2H3,(H,14,15,16)

Property Name	Value
Molecular Formula	C24H27ClN8O4S
Molecular Weight	558.16
AlogP	3.23
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	194.98
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C24H27ClN8O4S

Molecular Weight

558.16

AlogP

3.23

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

194.98

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	37338-39-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

37338-39-9

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

PYRIMETHAMINE MIXTURE WITH SULFADOXINE

Structure

Physicochemical Descriptors

Cross References