EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40864183

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40864183


InChI Key	MRXDGVXSWIXTQL-LROMGURASA-N
Smiles	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1
InChI	InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1

InChI Key

MRXDGVXSWIXTQL-LROMGURASA-N

Smiles

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCNC(=N)N1)C(=O)N[C@H](C=O)Cc1ccccc1

InChI

InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m0/s1

Property Name	Value
Molecular Formula	C31H41N7O6
Molecular Weight	607.31
AlogP	2.58
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	15.0
Polar Surface Area	212.08
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C31H41N7O6

Molecular Weight

607.31

AlogP

2.58

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

15.0

Polar Surface Area

212.08

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	9076-44-2
NORMAN SUSDAT
PubChem	5287931

Resources

Reference

CAS NUMBER

9076-44-2

NORMAN SUSDAT

PubChem

5287931

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

LS-53675

Structure

Physicochemical Descriptors

Cross References