EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DMF8MD9MYE
EPA CompTox	DTXSID90869108

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DMF8MD9MYE

EPA CompTox

DTXSID90869108


InChI Key	RPNZWZDLNYCCIG-HMMVDTEZSA-N
Smiles	CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)NCCS(=O)(=O)O)N[C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O
InChI	InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1

InChI Key

RPNZWZDLNYCCIG-HMMVDTEZSA-N

Smiles

CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)NCCS(=O)(=O)O)N[C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O

InChI

InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1

Property Name	Value
Molecular Formula	C16H29N3O14S2
Molecular Weight	551.11
AlogP	-3.45
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	11.0
Polar Surface Area	274.33
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C16H29N3O14S2

Molecular Weight

551.11

AlogP

-3.45

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

11.0

Polar Surface Area

274.33

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	92953-54-3
NORMAN SUSDAT
FDA SRS	DMF8MD9MYE
PubChem	444940

Resources

Reference

CAS NUMBER

92953-54-3

NORMAN SUSDAT

FDA SRS

DMF8MD9MYE

PubChem

444940

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

BULGECIN A

Structure

Physicochemical Descriptors

Cross References