EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8JSV4O30HQ
EPA CompTox	DTXSID601024504

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8JSV4O30HQ

EPA CompTox

DTXSID601024504


InChI Key	LWYJUZBXGAFFLP-OCNCTQISSA-N
Smiles	C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H]([C@@]5(O6)C)O)N(C)C)O)O)O
InChI	InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1

InChI Key

LWYJUZBXGAFFLP-OCNCTQISSA-N

Smiles

C[C@]1(Cc2cc3c(c(c2[C@@H](C1)OC)O)C(=O)c4c(cc5c(c4C3=O)O[C@H]6[C@H]([C@@H]([C@H]([C@@]5(O6)C)O)N(C)C)O)O)O

InChI

InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19+,23+,25-,26-,27-,28-/m1/s1

Property Name	Value
Molecular Formula	C28H31N1O10
Molecular Weight	541.19
AlogP	0.87
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	166.22
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C28H31N1O10

Molecular Weight

541.19

AlogP

0.87

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

166.22

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	71628-96-1
NORMAN SUSDAT
FDA SRS	8JSV4O30HQ
PubChem	5288818
ChemSpider	4450900.0

Resources

Reference

CAS NUMBER

71628-96-1

NORMAN SUSDAT

FDA SRS

8JSV4O30HQ

PubChem

5288818

ChemSpider

4450900.0

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

MENOGARIL

Structure

Physicochemical Descriptors

Cross References