EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VMO8OOD3V0
EPA CompTox	DTXSID00239151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VMO8OOD3V0

EPA CompTox

DTXSID00239151


InChI Key	QNZANUZIBYJBIN-XSWJXKHESA-N
Smiles	CC(C)[C@](NC(=O)[C@H](CCC(=O)N)NC(=O)C)(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)[C@@H](N)CC(=O)O
InChI	InChI=1S/C22H33N7O9/c1-10(2)22(18(34)13(23)7-17(32)33,29-19(35)14(27-11(3)30)4-5-16(24)31)21(38)28-15(20(36)37)6-12-8-25-9-26-12/h8-10,13-15H,4-7,23H2,1-3H3,(H2,24,31)(H,25,26)(H,27,30)(H,28,38)(H,29,35)(H,32,33)(H,36,37)/t13-,14-,15-,22+/m0/s1

InChI Key

QNZANUZIBYJBIN-XSWJXKHESA-N

Smiles

CC(C)[C@](NC(=O)[C@H](CCC(=O)N)NC(=O)C)(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)[C@@H](N)CC(=O)O

InChI

InChI=1S/C22H33N7O9/c1-10(2)22(18(34)13(23)7-17(32)33,29-19(35)14(27-11(3)30)4-5-16(24)31)21(38)28-15(20(36)37)6-12-8-25-9-26-12/h8-10,13-15H,4-7,23H2,1-3H3,(H2,24,31)(H,25,26)(H,27,30)(H,28,38)(H,29,35)(H,32,33)(H,36,37)/t13-,14-,15-,22+/m0/s1

Property Name	Value
Molecular Formula	C22H33N7O9
Molecular Weight	539.23
AlogP	0.74
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	16.0
Polar Surface Area	288.22
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C22H33N7O9

Molecular Weight

539.23

AlogP

0.74

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

16.0

Polar Surface Area

288.22

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	928006-50-2
NORMAN SUSDAT
FDA SRS	VMO8OOD3V0
PubChem	11606295
ChemSpider	9781051.0

Resources

Reference

CAS NUMBER

928006-50-2

NORMAN SUSDAT

FDA SRS

VMO8OOD3V0

PubChem

11606295

ChemSpider

9781051.0

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

ACETYL TETRAPEPTIDE-9

Structure

Physicochemical Descriptors

Cross References