EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	86L3ZZ4408
EPA CompTox	DTXSID60904010

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

86L3ZZ4408

EPA CompTox

DTXSID60904010


InChI Key	FOOBQHKMWYGHCE-UWVGGRQHSA-O
Smiles	C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(N)=O
InChI	InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1

InChI Key

FOOBQHKMWYGHCE-UWVGGRQHSA-O

Smiles

C[N+](C)(C)[C@@H](CCc1nc(C[C@H](N)C(=O)O)c[nH]1)C(N)=O

InChI

InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1

Property Name	Value
Molecular Formula	C13H24N5O3
Molecular Weight	298.19
AlogP	-0.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	136.08
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H24N5O3

Molecular Weight

298.19

AlogP

-0.09

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

136.08

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1605275-03-3
NORMAN SUSDAT
FDA SRS	86L3ZZ4408
PubChem	46936613

Resources

Reference

CAS NUMBER

1605275-03-3

NORMAN SUSDAT

FDA SRS

86L3ZZ4408

PubChem

46936613

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

DIPHTHAMIDE

Structure

Physicochemical Descriptors

Cross References