EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11MX0V916W
EPA CompTox	DTXSID00204768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11MX0V916W

EPA CompTox

DTXSID00204768


InChI Key	HBOSVRMWGCNXAB-LVCYWYKZSA-N
Smiles	CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)c3c(cccc3OC)OC)(C)C
InChI	InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17-,18+,21-/m1/s1

InChI Key

HBOSVRMWGCNXAB-LVCYWYKZSA-N

Smiles

CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)c3c(cccc3OC)OC)(C)C

InChI

InChI=1S/C23H33N3O6S/c1-7-25(8-2)12-13-32-22(29)18-23(3,4)33-21-17(20(28)26(18)21)24-19(27)16-14(30-5)10-9-11-15(16)31-6/h9-11,17-18,21H,7-8,12-13H2,1-6H3,(H,24,27)/t17-,18+,21-/m1/s1

Property Name	Value
Molecular Formula	C23H33N3O6S1
Molecular Weight	479.21
AlogP	2.32
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	100.9
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H33N3O6S1

Molecular Weight

479.21

AlogP

2.32

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

100.9

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	56211-43-9
NORMAN SUSDAT
FDA SRS	11MX0V916W
PubChem	68757
ChemSpider	62001.0

Resources

Reference

CAS NUMBER

56211-43-9

NORMAN SUSDAT

FDA SRS

11MX0V916W

PubChem

68757

ChemSpider

62001.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TAMETICILLIN

Structure

Physicochemical Descriptors

Cross References