EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GXI9WV7IP9
EPA CompTox	DTXSID901316336

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GXI9WV7IP9

EPA CompTox

DTXSID901316336


InChI Key	ZAHDXEIQWWLQQL-RDBSUJKOSA-O
Smiles	N[C@@H](CCc1c[n+](CCCC[C@@H](N)C([O-])=O)cc(O)c1C[C@H](N)C(O)=O)C(O)=O
InChI	InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1/t12-,13+,14+/m1/s1

InChI Key

ZAHDXEIQWWLQQL-RDBSUJKOSA-O

Smiles

N[C@@H](CCc1c[n+](CCCC[C@@H](N)C([O-])=O)cc(O)c1C[C@H](N)C(O)=O)C(O)=O

InChI

InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1/t12-,13+,14+/m1/s1

Property Name	Value
Molecular Formula	C18H29N4O7
Molecular Weight	413.2
AlogP	-1.44
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	13.0
Polar Surface Area	214.07
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C18H29N4O7

Molecular Weight

413.2

AlogP

-1.44

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

13.0

Polar Surface Area

214.07

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	83462-55-9
NORMAN SUSDAT
FDA SRS	GXI9WV7IP9

Resources

Reference

CAS NUMBER

83462-55-9

NORMAN SUSDAT

FDA SRS

GXI9WV7IP9

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

DEOXYPYRIDINOLINE

Structure

Physicochemical Descriptors

Cross References