EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	I1T8O1JTL6
EPA CompTox	DTXSID1049015

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

I1T8O1JTL6

EPA CompTox

DTXSID1049015


InChI Key	DSKIOWHQLUWFLG-SPIKMXEPSA-N
Smiles	OC(=O)C=C/C(O)=O.OC(=O)C=C/C(O)=O.CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1
InChI	InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;25-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;21-2H,(H,5,6)(H,7,8)/b;2*2-1-

InChI Key

DSKIOWHQLUWFLG-SPIKMXEPSA-N

Smiles

OC(=O)C=C/C(O)=O.OC(=O)C=C/C(O)=O.CN1CCN(CCCN2C3=C(SC4=C2C=C(Cl)C=C4)C=CC=C3)CC1

InChI

InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

Property Name	Value
Molecular Formula	C28H32ClN3O8S
Molecular Weight	605.16
AlogP	4.0
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	158.92
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H32ClN3O8S

Molecular Weight

605.16

AlogP

4.0

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

158.92

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	84-02-6
NORMAN SUSDAT
FDA SRS	I1T8O1JTL6

Resources

Reference

CAS NUMBER

84-02-6

NORMAN SUSDAT

FDA SRS

I1T8O1JTL6

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

PROCHLORPERAZINE DIMALEATE

Structure

Physicochemical Descriptors

Cross References