EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID2048909

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID2048909


InChI Key	FZJYQGFGNHGSFX-PVQKIFDLSA-N
Smiles	Cl.CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)=C35
InChI	InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1

InChI Key

FZJYQGFGNHGSFX-PVQKIFDLSA-N

Smiles

Cl.CN1CC[C@]23[C@H]4OC5=C(OC(C)=O)C=CC(C[C@@H]1[C@@H]2C=C[C@@H]4OC(C)=O)=C35

InChI

InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1

Property Name	Value
Molecular Formula	C21H24ClNO5
Molecular Weight	405.13
AlogP	2.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	2.0
Polar Surface Area	65.07
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H24ClNO5

Molecular Weight

405.13

AlogP

2.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

2.0

Polar Surface Area

65.07

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	1502-95-0
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

1502-95-0

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

(-)-HEROIN HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References