EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	5WAZ9G9ABT
EPA CompTox	DTXSID3049045

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

5WAZ9G9ABT

EPA CompTox

DTXSID3049045


InChI Key	BSJUIBZAXCXFMZ-NATPOTRJSA-N
Smiles	Cl.COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1
InChI	InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1

InChI Key

BSJUIBZAXCXFMZ-NATPOTRJSA-N

Smiles

Cl.COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1

InChI

InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1

Property Name	Value
Molecular Formula	C30H54ClN3O6
Molecular Weight	587.37
AlogP	5.61
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	19.0
Polar Surface Area	150.61
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C30H54ClN3O6

Molecular Weight

587.37

AlogP

5.61

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

19.0

Polar Surface Area

150.61

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	173399-03-6
NORMAN SUSDAT
FDA SRS	5WAZ9G9ABT

Resources

Reference

CAS NUMBER

173399-03-6

NORMAN SUSDAT

FDA SRS

5WAZ9G9ABT

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

ALISKIREN HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References