EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9H7VJE7A17
EPA CompTox	DTXSID301024779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9H7VJE7A17

EPA CompTox

DTXSID301024779


InChI Key	BLHZPPIRNRDRSC-HSDAMQNGSA-N
Smiles	CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(c(c2)O)O)C(=O)N[C@]3([C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O)NC=O
InChI	InChI=1S/C24H28N6O10S/c1-4-28-7-8-29(18(36)17(28)35)22(40)26-14(11-5-6-12(32)13(33)9-11)16(34)27-24(25-10-31)20(39)30-15(19(37)38)23(2,3)41-21(24)30/h5-6,9-10,14-15,21,32-33H,4,7-8H2,1-3H3,(H,25,31)(H,26,40)(H,27,34)(H,37,38)/t14-,15+,21-,24-/m1/s1

InChI Key

BLHZPPIRNRDRSC-HSDAMQNGSA-N

Smiles

CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(c(c2)O)O)C(=O)N[C@]3([C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O)NC=O

InChI

InChI=1S/C24H28N6O10S/c1-4-28-7-8-29(18(36)17(28)35)22(40)26-14(11-5-6-12(32)13(33)9-11)16(34)27-24(25-10-31)20(39)30-15(19(37)38)23(2,3)41-21(24)30/h5-6,9-10,14-15,21,32-33H,4,7-8H2,1-3H3,(H,25,31)(H,26,40)(H,27,34)(H,37,38)/t14-,15+,21-,24-/m1/s1

Property Name	Value
Molecular Formula	C24H28N6O10S1
Molecular Weight	592.16
AlogP	0.13
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	236.46
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C24H28N6O10S1

Molecular Weight

592.16

AlogP

0.13

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

236.46

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	98048-07-8
NORMAN SUSDAT
FDA SRS	9H7VJE7A17
PubChem	72025
ChemSpider	65019.0

Resources

Reference

CAS NUMBER

98048-07-8

NORMAN SUSDAT

FDA SRS

9H7VJE7A17

PubChem

72025

ChemSpider

65019.0

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

FOMIDACILLIN

Structure

Physicochemical Descriptors

Cross References