EcoDrugPlus


Status
Molecule Category	Free-form
UNII	W6OO9ZB0FC

Status

Molecule Category

Free-form

UNII

W6OO9ZB0FC


InChI Key	JYSIFLQJDVIWKM-UHFFFAOYSA-N
Smiles	COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C
InChI	InChI=1S/C21H24N2O4S/c1-14-16(5-3-6-19(14)26-9-4-8-25-2)13-28(24)21-22-17-11-15-7-10-27-20(15)12-18(17)23-21/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,22,23)

InChI Key

JYSIFLQJDVIWKM-UHFFFAOYSA-N

Smiles

COCCCOc1cccc(C[S+]([O-])c2nc3cc4c(cc3[nH]2)OCC4)c1C

InChI

InChI=1S/C21H24N2O4S/c1-14-16(5-3-6-19(14)26-9-4-8-25-2)13-28(24)21-22-17-11-15-7-10-27-20(15)12-18(17)23-21/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,22,23)

Property Name	Value
Molecular Formula	C21H24N2O4S
Molecular Weight	400.5
AlogP	3.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	73.44
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H24N2O4S

Molecular Weight

400.5

AlogP

3.53

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

73.44

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

28.0

Resources	Reference
ChEMBL	CHEMBL4651083
FDA SRS	W6OO9ZB0FC

Resources

Reference

ChEMBL

CHEMBL4651083

FDA SRS

W6OO9ZB0FC

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

ANAPRAZOLE

Structure

Physicochemical Descriptors

Cross References