EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	BK76465IHM
EPA CompTox	DTXSID201015892

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

BK76465IHM

EPA CompTox

DTXSID201015892


InChI Key	GGWBHVILAJZWKJ-KJEVSKRMSA-N
Smiles	Cl.CNC(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
InChI	InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;

InChI Key

GGWBHVILAJZWKJ-KJEVSKRMSA-N

Smiles

Cl.CNC(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

InChI

InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;

Property Name	Value
Molecular Formula	C13H23ClN4O3S
Molecular Weight	350.12
AlogP	1.88
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	83.58
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H23ClN4O3S

Molecular Weight

350.12

AlogP

1.88

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

83.58

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	66357-59-3
NORMAN SUSDAT
FDA SRS	BK76465IHM

Resources

Reference

CAS NUMBER

66357-59-3

NORMAN SUSDAT

FDA SRS

BK76465IHM

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

RANITIDINE HCL

Structure

Physicochemical Descriptors

Cross References