地美环素

地美环素 基本信息
CAS号 127-33-3 分子式 C21H21ClN2O8
分子量 464.85300 精确质量 　464.09900
PSA 　181.62000 LogP 　0.96520
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等价的CAS号：

127-33-3,14206-59-8,23710-13-6,106276-91-9
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目录
基本信息 物化性质 化学图谱 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
127-33-3
3D弹球模型：
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分子式：
C21H21ClN2O8
分子量：
464.85300
中文名称：
地美环素
英文名称：
demeclocycline
中文别名：
地美环素;
7--氯-4-(二甲氨基)-1,4,4a,5,5a,6,11,12a-八氢-3,6,10,12,12a-五羟基-1,11-二氧-2-并四苯甲酰胺
英文别名：
demeclocycline;
domeclocycline;
Ledermycin;
7-chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-naphthacene-2-carboxylic acid amide;
DMCTC;
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;
Ledermycin hydrochloride;
Elkamicina;
Declomycin;
Demeclociclina;
(4aS)-7-Chlor-4c-dimethylamino-3,6t,10,12,12a-pentahydroxy-1,11-dioxo-(4ar,5ac,12ac)-1,4,4a,5,5a,6,11,12a-octahydro-naphthacen-2-carbonsaeure-amid;
Demeclocyclinum;
6-demethyl-7-chlorotetracycline;
Demethylchlortetracycline(DMCT);
7-chloro-6-demethyltetracycline
精确分子量/精确质量：
464.09900
极性分子表面积/PSA：
181.62000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
204-834-8
InChI：
The Key: FMTDIUIBLCQGJB-YWENLZPCSA-N

物化性质展开↓

密度：
1.75g/cm3
沸点：
684.5ºC at 760mmHg
闪点：
367.8ºC
蒸汽压：
1.02E-26mmHg at 25°C

化学图谱

  1. 去甲金霉素质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
QI7650000
CHEMICAL NAME :
2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octah ydro- 3,6,10,12,12a-pentahydroxy-1,11-dioxo-
CAS REGISTRY NUMBER :
127-33-3
LAST UPDATED :
199706
DATA ITEMS CITED :
15
MOLECULAR FORMULA :
C21-H21-Cl-N2-O8
MOLECULAR WEIGHT :
464.89
WISWESSER LINE NOTATION :
L E6 C666 BV FV CU GUTTT&J DQ EQ GVZ HQ IN1&1 MQ OG RQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
420 mg/kg/6W
TOXIC EFFECTS :
Endocrine - diabetes insipidus (nephrogenic or CNS) Biochemical - Metabolism (Intermediary) - effect on cyclic nucleotides
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
10 mg/kg
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
68 mg/kg/8D
TOXIC EFFECTS :
Kidney, Ureter, Bladder - urine volume increased Kidney, Ureter, Bladder - other changes in urine composition
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>6750 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
358 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
454 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
79 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
240 mg/kg
SEX/DURATION :
female 1-39 week(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other postnatal measures or effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5 gm/kg
SEX/DURATION :
female 1-22 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue) Reproductive - Specific Developmental Abnormalities - skin and skin appendages Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5 gm/kg
SEX/DURATION :
female 1-22 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other postnatal measures or effects

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Human Lymphocyte
DOSE/DURATION :
3750 ug/L
REFERENCE :
BCPHBM British Journal of Clinical Pharmacology. (Blackwell Scientific Pub. Ltd., POB 88, Oxford, UK) V.1- 1974- Volume(issue)/page/year: 16,127,1983 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5539 No. of Facilities: 10 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 330 (estimated) No. of Female Employees: 120 (estimated)

分子结构与计算化学数据展开↓

分子结构数据

1、         摩尔折射率：109.25

2、         摩尔体积（cm3/mol）：265.1

3、       等张比容（90.2K）：854.8

4、        表面张力（dyne/cm）：107.9

5、        极化率（10-24cm3）：43.31

计算化学数据

1.疏水参数计算参考值（XlogP）:0.7

2.氢键供体数量:6

3.氢键受体数量:9

4.可旋转化学键数量:2

5.互变异构体数量:132

6.拓扑分子极性表面积182

7.重原子数量:32

8.表面电荷:0

9.复杂度:961

10.同位素原子数量:0

11.确定原子立构中心数量:5

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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