EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D3R9B47JTE
EPA CompTox	DTXSID601024754

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D3R9B47JTE

EPA CompTox

DTXSID601024754


InChI Key	UJFDLBWYYFZXDS-LEENOTDESA-N
Smiles	CCOCC(C)(C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC=C/CCCC(O)=O
InChI	InChI=1S/C21H34O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-16,18-19,23-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/b7-5-,12-11+/t15-,16-,18-,19-/m0/s1

InChI Key

UJFDLBWYYFZXDS-LEENOTDESA-N

Smiles

CCOCC(C)(C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)CC(=O)[C@H]1CC=C/CCCC(O)=O

InChI

InChI=1S/C21H34O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-16,18-19,23-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/b7-5-,12-11+/t15-,16-,18-,19-/m0/s1

Property Name	Value
Molecular Formula	C21H34O6
Molecular Weight	382.24
AlogP	2.73
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	104.06
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H34O6

Molecular Weight

382.24

AlogP

2.73

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

104.06

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	90243-98-4
NORMAN SUSDAT
FDA SRS	D3R9B47JTE

Resources

Reference

CAS NUMBER

90243-98-4

NORMAN SUSDAT

FDA SRS

D3R9B47JTE

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DIMOXAPROST

Structure

Physicochemical Descriptors

Cross References