EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LS956OGN6U
EPA CompTox	DTXSID00181040

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LS956OGN6U

EPA CompTox

DTXSID00181040


InChI Key	LQWSQQKTZLDGME-RYIFMDQWSA-N
Smiles	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
InChI	InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1

InChI Key

LQWSQQKTZLDGME-RYIFMDQWSA-N

Smiles

C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1

InChI

InChI=1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1

Property Name	Value
Molecular Formula	C27H32O3
Molecular Weight	404.24
AlogP	5.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	46.53
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H32O3

Molecular Weight

404.24

AlogP

5.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

46.53

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	26443-03-8
NORMAN SUSDAT
FDA SRS	LS956OGN6U
PubChem	68577
ChemSpider	61847.0

Resources

Reference

CAS NUMBER

26443-03-8

NORMAN SUSDAT

FDA SRS

LS956OGN6U

PubChem

68577

ChemSpider

61847.0

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

ESTRADIOL-17-PHENYLPROPIONATE

Structure

Physicochemical Descriptors

Cross References