EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	999317A21F
EPA CompTox	DTXSID001043243

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

999317A21F

EPA CompTox

DTXSID001043243


InChI Key	PQVQBAAWCOTEBG-NSVWQLETSA-N
Smiles	C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@H](CC(=C2C(=O)O1)O)O)O)NC(=O)[C@H](C)N
InChI	InChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19)/t4-,5+,7+,9+,10-,11-/m0/s1

InChI Key

PQVQBAAWCOTEBG-NSVWQLETSA-N

Smiles

C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@H](CC(=C2C(=O)O1)O)O)O)NC(=O)[C@H](C)N

InChI

InChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19)/t4-,5+,7+,9+,10-,11-/m0/s1

Property Name	Value
Molecular Formula	C13H20N2O6
Molecular Weight	300.13
AlogP	-0.84
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	145.6
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H20N2O6

Molecular Weight

300.13

AlogP

-0.84

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

145.6

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	24397-89-5
NORMAN SUSDAT
FDA SRS	999317A21F
PubChem	54688606
ChemSpider	16735641.0

Resources

Reference

CAS NUMBER

24397-89-5

NORMAN SUSDAT

FDA SRS

999317A21F

PubChem

54688606

ChemSpider

16735641.0

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

ACTINOBOLIN

Structure

Physicochemical Descriptors

Cross References