EcoDrugPlus


Synonyms	Celgosivir hcl Celgosivir hydrochloride MDL 28,574A MDL-28574A
Status
Molecule Category	Salt-form
UNII	70U2NQU0FP
EPA CompTox	DTXSID50161574
Parent Compound:	CELGOSIVIR

Synonyms

Celgosivir hcl

Celgosivir hydrochloride

MDL 28,574A

MDL-28574A

Status

Molecule Category

Salt-form

UNII

70U2NQU0FP

EPA CompTox

DTXSID50161574

Parent Compound:

CELGOSIVIR


InChI Key	KXNZMBFOWDNCRU-QVMZSJACSA-N
Smiles	CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl
InChI	InChI=1S/C12H21NO5.ClH/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16;/h7-8,10-12,14,16-17H,2-6H2,1H3;1H/t7-,8-,10+,11+,12+;/m0./s1

InChI Key

KXNZMBFOWDNCRU-QVMZSJACSA-N

Smiles

CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O.Cl

InChI

InChI=1S/C12H21NO5.ClH/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16;/h7-8,10-12,14,16-17H,2-6H2,1H3;1H/t7-,8-,10+,11+,12+;/m0./s1

Property Name	Value
Molecular Formula	C12H22ClNO5
Molecular Weight	295.76
AlogP	-1.13
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	90.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H22ClNO5

Molecular Weight

295.76

AlogP

-1.13

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

90.23

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

18.0

Resources	Reference
ChEMBL	CHEMBL2105801
FDA SRS	70U2NQU0FP
PubChem	3033824
SureChEMBL	SCHEMBL4329778

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CELGOSIVIR HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References