EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	54E5P4SD4U

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

54E5P4SD4U


InChI Key	VGCBXONYFMDCTE-VSDOXBCFSA-N
Smiles	C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(C(O)C(=O)O)C(=O)O
InChI	InChI=1/C19H23N3O2.C4H6O6/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-1(3(7)8)2(6)4(9)10/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2,5-6H,(H,7,8)(H,9,10)

InChI Key

VGCBXONYFMDCTE-VSDOXBCFSA-N

Smiles

C[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(C(O)C(=O)O)C(=O)O

InChI

InChI=1/C19H23N3O2.C4H6O6/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-1(3(7)8)2(6)4(9)10/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2,5-6H,(H,7,8)(H,9,10)

Property Name	Value
Molecular Formula	C23H29N3O8
Molecular Weight	475.2
AlogP	0.25
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	186.91
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H29N3O8

Molecular Weight

475.2

AlogP

0.25

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

186.91

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	129-50-0
NORMAN SUSDAT
FDA SRS	54E5P4SD4U

Resources

Reference

CAS NUMBER

129-50-0

NORMAN SUSDAT

FDA SRS

54E5P4SD4U

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

ERGOMETRINE TARTRATE

Structure

Physicochemical Descriptors

Cross References