EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	45O198JS6W
EPA CompTox	DTXSID10862499

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

45O198JS6W

EPA CompTox

DTXSID10862499


InChI Key	GBDXNHBVYAMODG-QDBZYVRYSA-N
Smiles	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O)CO
InChI	InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1

InChI Key

GBDXNHBVYAMODG-QDBZYVRYSA-N

Smiles

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]35O[C@H]5C[C@]2(C)[C@@]1(O)C(=O)CO

InChI

InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1

Property Name	Value
Molecular Formula	C22H28O5
Molecular Weight	372.19
AlogP	1.96
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	87.13
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H28O5

Molecular Weight

372.19

AlogP

1.96

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

87.13

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	24916-90-3
NORMAN SUSDAT
FDA SRS	45O198JS6W

Resources

Reference

CAS NUMBER

24916-90-3

NORMAN SUSDAT

FDA SRS

45O198JS6W

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

DEXAMETHASONE 9,11-EPOXIDE

Structure

Physicochemical Descriptors

Cross References