EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2LV1X0V38M

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2LV1X0V38M


InChI Key	FWWJFXYMDLTDNO-QELQWMBQSA-N
Smiles	CC(=O)N/C=C/S(=O)C1=C(N2[C@H](C1)[C@@H](C2=O)C(C)(C)O)C(=O)O
InChI	InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+,23?/m1/s1

InChI Key

FWWJFXYMDLTDNO-QELQWMBQSA-N

Smiles

CC(=O)N/C=C/S(=O)C1=C(N2[C@H](C1)[C@@H](C2=O)C(C)(C)O)C(=O)O

InChI

InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+,23?/m1/s1

Property Name	Value
Molecular Formula	C14H18N2O6S1
Molecular Weight	342.09
AlogP	0.48
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	127.5
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H18N2O6S1

Molecular Weight

342.09

AlogP

0.48

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

127.5

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	76025-73-5
NORMAN SUSDAT
FDA SRS	2LV1X0V38M
PubChem	6443436
ChemSpider	16736111.0

Resources

Reference

CAS NUMBER

76025-73-5

NORMAN SUSDAT

FDA SRS

2LV1X0V38M

PubChem

6443436

ChemSpider

16736111.0

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

CARPETIMYCIN A

Structure

Physicochemical Descriptors

Cross References