EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S2A0P1AFQ9
EPA CompTox	DTXSID4057689

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S2A0P1AFQ9

EPA CompTox

DTXSID4057689


InChI Key	ONMZMZJEZHMWQL-REUUDLSRSA-N
Smiles	CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4c(ccc(OC(=O)CC)c4)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC
InChI	InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1

InChI Key

ONMZMZJEZHMWQL-REUUDLSRSA-N

Smiles

CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4c(ccc(OC(=O)CC)c4)[C@H]3CC[C@]2(C)[C@H]1OC(=O)CC

InChI

InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1

Property Name	Value
Molecular Formula	C27H36O6
Molecular Weight	456.25
AlogP	5.11
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	78.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H36O6

Molecular Weight

456.25

AlogP

5.11

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

78.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	2236-31-9
NORMAN SUSDAT
FDA SRS	S2A0P1AFQ9
PubChem	102232
ChemSpider	92362.0

Resources

Reference

CAS NUMBER

2236-31-9

NORMAN SUSDAT

FDA SRS

S2A0P1AFQ9

PubChem

102232

ChemSpider

92362.0

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, 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

ESTRIOL TRIPROPIONATE

Structure

Physicochemical Descriptors

Cross References