EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BC621AC03L
EPA CompTox	DTXSID70961659

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BC621AC03L

EPA CompTox

DTXSID70961659


InChI Key	FXMSQUVSUXBBAB-TXDQRGGKSA-N
Smiles	O=C(OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C)C=5C=NC=CC5
InChI	InChI=1/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3

InChI Key

FXMSQUVSUXBBAB-TXDQRGGKSA-N

Smiles

O=C(OC1CCC2C3CCC4=CC(OC(=O)CC)=CC=C4C3CCC12C)C=5C=NC=CC5

InChI

InChI=1/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3

Property Name	Value
Molecular Formula	C27H31NO4
Molecular Weight	433.23
AlogP	5.48
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	65.49
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C27H31NO4

Molecular Weight

433.23

AlogP

5.48

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

65.49

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	4140-20-9
NORMAN SUSDAT
FDA SRS	BC621AC03L
PubChem	66433

Resources

Reference

CAS NUMBER

4140-20-9

NORMAN SUSDAT

FDA SRS

BC621AC03L

PubChem

66433

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

ESTRAPRONICATE

Structure

Physicochemical Descriptors

Cross References