EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HGN17RX8K8
EPA CompTox	DTXSID70196666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HGN17RX8K8

EPA CompTox

DTXSID70196666


InChI Key	NKJYZYWCGKSMSV-BDPSOKNUSA-N
Smiles	CCCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C
InChI	InChI=1S/C28H42O4/c1-5-6-7-8-9-25(31)32-28(19(2)29)17-14-24-22-11-10-20-18-21(30)12-15-26(20,3)23(22)13-16-27(24,28)4/h18,22-24H,5-17H2,1-4H3/t22-,23+,24+,26+,27+,28?/m1/s1

InChI Key

NKJYZYWCGKSMSV-BDPSOKNUSA-N

Smiles

CCCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C

InChI

InChI=1S/C28H42O4/c1-5-6-7-8-9-25(31)32-28(19(2)29)17-14-24-22-11-10-20-18-21(30)12-15-26(20,3)23(22)13-16-27(24,28)4/h18,22-24H,5-17H2,1-4H3/t22-,23+,24+,26+,27+,28?/m1/s1

Property Name	Value
Molecular Formula	C28H42O4
Molecular Weight	442.31
AlogP	6.36
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	60.44
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H42O4

Molecular Weight

442.31

AlogP

6.36

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

60.44

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	4596-16-1
NORMAN SUSDAT
FDA SRS	HGN17RX8K8
PubChem	94296
ChemSpider	85099.0

Resources

Reference

CAS NUMBER

4596-16-1

NORMAN SUSDAT

FDA SRS

HGN17RX8K8

PubChem

94296

ChemSpider

85099.0

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

17-HYDROXYPROGESTERONE HEPTANOATE

Structure

Physicochemical Descriptors

Cross References