EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70954748

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70954748


InChI Key	DCVGANSDLNPXGO-AJHUYUOWSA-N
Smiles	CC(=O)C1(OC(C)=O)CCC2C3CC(Cl)C4=CC(=O)CCC4(C)C3CCC12C
InChI	InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1

InChI Key

DCVGANSDLNPXGO-AJHUYUOWSA-N

Smiles

CC(=O)C1(OC(C)=O)CCC2C3CC(Cl)C4=CC(=O)CCC4(C)C3CCC12C

InChI

InChI=1S/C23H31ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11,16-18,20H,5-10,12H2,1-4H3/t16-,17+,18+,20?,21-,22+,23+/m1/s1

Property Name	Value
Molecular Formula	C23H31ClO4
Molecular Weight	406.19
AlogP	4.63
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	60.44
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C23H31ClO4

Molecular Weight

406.19

AlogP

4.63

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

60.44

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	33125-90-5
NORMAN SUSDAT
PubChem	3477050
ChemSpider	2718188.0

Resources

Reference

CAS NUMBER

33125-90-5

NORMAN SUSDAT

PubChem

3477050

ChemSpider

2718188.0

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

6-CHLORO-3,20-DIOXOPREGN-4-EN-17-YL ACETATE

Structure

Physicochemical Descriptors

Cross References