EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FFI321BT3P
EPA CompTox	DTXSID50240737

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FFI321BT3P

EPA CompTox

DTXSID50240737


InChI Key	HXECQENBKBNQCQ-XLECKLAMSA-N
Smiles	CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C(I)I)[C@@]3(C)CC(O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChI	InChI=1S/C22H28I2O4/c1-11-8-13-14-5-7-22(28,18(27)19(23)24)21(14,3)10-16(26)17(13)20(2)6-4-12(25)9-15(11)20/h4,6,9,11,13-14,16-17,19,26,28H,5,7-8,10H2,1-3H3/t11-,13-,14-,16+,17+,20-,21-,22-/m0/s1

InChI Key

HXECQENBKBNQCQ-XLECKLAMSA-N

Smiles

CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C(I)I)[C@@]3(C)CC(O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12

InChI

InChI=1S/C22H28I2O4/c1-11-8-13-14-5-7-22(28,18(27)19(23)24)21(14,3)10-16(26)17(13)20(2)6-4-12(25)9-15(11)20/h4,6,9,11,13-14,16-17,19,26,28H,5,7-8,10H2,1-3H3/t11-,13-,14-,16+,17+,20-,21-,22-/m0/s1

Property Name	Value
Molecular Formula	C22H28I2O4
Molecular Weight	610.01
AlogP	4.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H28I2O4

Molecular Weight

610.01

AlogP

4.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	94134-96-0
NORMAN SUSDAT
FDA SRS	FFI321BT3P
PubChem	10121665
ChemSpider	8297185.0

Resources

Reference

CAS NUMBER

94134-96-0

NORMAN SUSDAT

FDA SRS

FFI321BT3P

PubChem

10121665

ChemSpider

8297185.0

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...

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

Last update: Monday, 3 November 2025

11BETA,17-DIHYDROXY-21,21-DIIODO-6ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE

Structure

Physicochemical Descriptors

Cross References