EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ALH0452B20
EPA CompTox	DTXSID601016880

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ALH0452B20

EPA CompTox

DTXSID601016880


InChI Key	AMNAZJFEONUVTD-JSIPAXRHSA-N
Smiles	O=C(NC(C(=O)N[C@@H]2[C@H](O[C@@H](N1C(=O)N=C(N)/C=C/1)[C@H](O)[C@H]2O)C(=O)N)CO)CNC
InChI	InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6?,9-,10-,11+,12-,15+/m0/s1

InChI Key

AMNAZJFEONUVTD-JSIPAXRHSA-N

Smiles

O=C(NC(C(=O)N[C@@H]2[C@H](O[C@@H](N1C(=O)N=C(N)/C=C/1)[C@H](O)[C@H]2O)C(=O)N)CO)CNC

InChI

InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6?,9-,10-,11+,12-,15+/m0/s1

Property Name	Value
Molecular Formula	C16H25N7O8
Molecular Weight	443.18
AlogP	-2.92
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	8.0
Polar Surface Area	253.11
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C16H25N7O8

Molecular Weight

443.18

AlogP

-2.92

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

8.0

Polar Surface Area

253.11

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	2096-42-6
NORMAN SUSDAT
FDA SRS	ALH0452B20
PubChem	10003508
ChemSpider	8179088.0

Resources

Reference

CAS NUMBER

2096-42-6

NORMAN SUSDAT

FDA SRS

ALH0452B20

PubChem

10003508

ChemSpider

8179088.0

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

ASTEROMYCIN

Structure

Physicochemical Descriptors

Cross References