EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	31XYW5AKQK
EPA CompTox	DTXSID00145501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

31XYW5AKQK

EPA CompTox

DTXSID00145501


InChI Key	KRTGQDGIPNXUGP-ZLQBWVSZSA-N
Smiles	CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]1ccccc1)c1csc(N)n1
InChI	InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/p+1/b30-16-/t17-,21-/m1/s1

InChI Key

KRTGQDGIPNXUGP-ZLQBWVSZSA-N

Smiles

CC(C)(C)OC(=O)C(C)(C)ON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]1ccccc1)c1csc(N)n1

InChI

InChI=1S/C26H30N6O7S2/c1-25(2,3)38-23(37)26(4,5)39-30-16(15-13-41-24(27)28-15)19(33)29-17-20(34)32-18(22(35)36)14(12-40-21(17)32)11-31-9-7-6-8-10-31/h6-10,13,17,21H,11-12H2,1-5H3,(H3-,27,28,29,33,35,36)/p+1/b30-16-/t17-,21-/m1/s1

Property Name	Value
Molecular Formula	C26H31N6O7S2
Molecular Weight	603.17
AlogP	1.96
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	181.61
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C26H31N6O7S2

Molecular Weight

603.17

AlogP

1.96

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

181.61

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	102772-66-7
NORMAN SUSDAT
FDA SRS	31XYW5AKQK
PubChem	13673468
ChemSpider	29789029.0

Resources

Reference

CAS NUMBER

102772-66-7

NORMAN SUSDAT

FDA SRS

31XYW5AKQK

PubChem

13673468

ChemSpider

29789029.0

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...

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Last update: Monday, 3 November 2025

TERT-BUTYL CEFTAZIDIME

Structure

Physicochemical Descriptors

Cross References