EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID50221107

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID50221107


InChI Key	YYESXRRYBUERKF-UHFFFAOYSA-N
Smiles	O.Cl.CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O
InChI	InChI=1S/C21H32N6O3.ClH.H2O/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;;/h6-10H,4-5,11-17H2,1-3H3;1H;1H2

InChI Key

YYESXRRYBUERKF-UHFFFAOYSA-N

Smiles

O.Cl.CCN1N=NN(CCN2CCC(COC)(CC2)N(C(=O)CC)C2=CC=CC=C2)C1=O

InChI

InChI=1S/C21H32N6O3.ClH.H2O/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;;/h6-10H,4-5,11-17H2,1-3H3;1H;1H2

Property Name	Value
Molecular Formula	C21H35ClN6O4
Molecular Weight	470.24
AlogP	0.98
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	9.0
Polar Surface Area	116.99
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H35ClN6O4

Molecular Weight

470.24

AlogP

0.98

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

9.0

Polar Surface Area

116.99

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	70879-28-6
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

70879-28-6

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

ALFENTANIL HYDROCHLORIDE [USAN:USP]

Structure

Physicochemical Descriptors

Cross References