EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JI688O846T
EPA CompTox	DTXSID50868475

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JI688O846T

EPA CompTox

DTXSID50868475


InChI Key	DYGLNTZLBQBOPT-UHFFFAOYSA-N
Smiles	CCCCN(CCCC)CCCOc1c(C)cc(cc1C)C(=O)C2=CC(=O)c3ccccc3O2
InChI	InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3

InChI Key

DYGLNTZLBQBOPT-UHFFFAOYSA-N

Smiles

CCCCN(CCCC)CCCOc1c(C)cc(cc1C)C(=O)C2=CC(=O)c3ccccc3O2

InChI

InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3

Property Name	Value
Molecular Formula	C29H37N1O4
Molecular Weight	463.27
AlogP	6.31
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	13.0
Polar Surface Area	59.75
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C29H37N1O4

Molecular Weight

463.27

AlogP

6.31

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

13.0

Polar Surface Area

59.75

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	78371-66-1
NORMAN SUSDAT
FDA SRS	JI688O846T

Resources

Reference

CAS NUMBER

78371-66-1

NORMAN SUSDAT

FDA SRS

JI688O846T

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

BUCROMARONE

Structure

Physicochemical Descriptors

Cross References